____________________________________________________________________________ | | | V I B C A - VIBrational CAlculations using mass-weighted | | Cartesian coordinates | |____________________________________________________________________________| version 8.I.2007 Zbigniew KISIEL (Patrick FOWLER) ============================================================================= Methyl isocyanide, f.constants from F.sym of Duncan JMS 76,55(1979) ============================================================================= ATOMIC COORDINATE INPUT (Angstr): --------------------------------- ATOM ORIGIN POLAR R THETA PHI LL NAX ALFA AXIS 1 12C 0 0.000000 0.000000 1.374490 0 0 0.000000 2 14N 0 0.000000 0.000000 0.207990 0 0 0.000000 3 12C 0 0.000000 0.000000 -1.218610 0 0 0.000000 4 1H 0 -1.031260 0.000000 -1.581960 0 0 0.000000 5 1H 0 0.515630 -0.893100 -1.581960 0 0 0.000000 6 1H 0 0.515630 0.893100 -1.581960 0 0 0.000000 7 * 0 1.000000 0.000000 0.207990 0 0 0.000000 8 * 0 0.000000 1.000000 0.207990 0 0 0.000000 CARTESIAN COORDINATES (Angstr): ------------------------------- ATOM NO. X Y Z MASS (u) 1 0.000000 0.000000 1.374490 12.000000 2 0.000000 0.000000 0.207990 14.003074 3 0.000000 0.000000 -1.218610 12.000000 4 -1.031260 0.000000 -1.581960 1.007825 5 0.515630 -0.893100 -1.581960 1.007825 6 0.515630 0.893100 -1.581960 1.007825 7 1.000000 0.000000 0.207990 0.000000 8 0.000000 1.000000 0.207990 0.000000 -> Sign of second row of rotation matrix reversed to preserve handedness ROTATION MATRIX TO PRINCIPAL COORDINATES: ----------------------------------------- XOLD YOLD ZOLD a 0.000000 0.000000 1.000000 b 0.000000 -1.000000 0.000000 c 1.000000 0.000000 0.000000 determinant= 1.000000 PRINCIPAL COORDINATES (Angstr): ------------------------------ ATOM NO. a b c MASS (u) 1 1.374489 0.000000 0.000000 12.000000 2 0.207989 0.000000 0.000000 14.003074 3 -1.218611 0.000000 0.000000 12.000000 4 -1.581961 0.000000 -1.031260 1.007825 5 -1.581961 0.893100 0.515630 1.007825 6 -1.581961 -0.893100 0.515630 1.007825 7 0.207989 0.000000 1.000000 0.000000 8 0.207989 -1.000000 0.000000 0.000000 NOTE: force constants are scaled by factor of 1.000 relative to input. ------------------------------------------------------------------------------ SPECIFICATION OF MOLECULAR FORCE FIELD (in mdyn/A, mdyn/rad, mdyn A/rad^2): ------------------------------------------------------------------------------ FORCE CONSTANTS COORDINATES TYPE INDEX VALUE ATOMS ATOMS i,i 1 5.363400 STR. 3 4 0 0 0 0 0 0 i,i 1 5.363400 STR. 3 5 0 0 0 0 0 0 i,i 1 5.363400 STR. 3 6 0 0 0 0 0 0 i,i 12 5.448000 STR. 2 3 0 0 0 0 0 0 i,i 16 16.670000 STR. 1 2 0 0 0 0 0 0 i,i 19 0.486100 BEND 5 3 6 0 0 0 0 0 i,i 19 0.486100 BEND 6 3 4 0 0 0 0 0 i,i 19 0.486100 BEND 4 3 5 0 0 0 0 0 i,i 27 0.675300 BEND 2 3 4 0 0 0 0 0 i,i 27 0.675300 BEND 2 3 5 0 0 0 0 0 i,i 27 0.675300 BEND 2 3 6 0 0 0 0 0 i,i 33 0.178000 LIBE 3 2 1 7 0 0 0 0 i,i 33 0.178000 LIBE 3 2 1 8 0 0 0 0 i,j 2 0.037300 STR. 3 4 0 0 STR. 3 5 0 0 r.r i,j 2 0.037300 STR. 3 5 0 0 STR. 3 6 0 0 i,j 2 0.037300 STR. 3 6 0 0 STR. 3 4 0 0 i,j 3 0.194600 STR. 3 4 0 0 STR. 2 3 0 0 r.r4 i,j 3 0.194600 STR. 3 5 0 0 STR. 2 3 0 0 i,j 3 0.194600 STR. 3 6 0 0 STR. 2 3 0 0 i,j 34 -0.038600 STR. 3 4 0 0 STR. 1 2 0 0 r.r5 i,j 34 -0.038600 STR. 3 5 0 0 STR. 1 2 0 0 i,j 34 -0.038600 STR. 3 6 0 0 STR. 1 2 0 0 i,j 4 -0.115000 STR. 3 4 0 0 BEND 5 3 6 0 r.alpha i,j 5 0.025000 STR. 3 4 0 0 BEND 4 3 5 0 i,j 5 0.025000 STR. 3 4 0 0 BEND 6 3 4 0 i,j 4 -0.115000 STR. 3 5 0 0 BEND 6 3 4 0 i,j 5 0.025000 STR. 3 5 0 0 BEND 4 3 5 0 i,j 5 0.025000 STR. 3 5 0 0 BEND 5 3 6 0 i,j 4 -0.115000 STR. 3 6 0 0 BEND 4 3 5 0 i,j 5 0.025000 STR. 3 6 0 0 BEND 6 3 4 0 i,j 5 0.025000 STR. 3 6 0 0 BEND 5 3 6 0 i,j 6 0.065000 STR. 3 4 0 0 BEND 2 3 4 0 r.beta i,j 7 0.000000 STR. 3 4 0 0 BEND 2 3 5 0 i,j 7 0.000000 STR. 3 4 0 0 BEND 2 3 6 0 i,j 6 0.065000 STR. 3 5 0 0 BEND 2 3 5 0 i,j 7 0.000000 STR. 3 5 0 0 BEND 2 3 4 0 i,j 7 0.000000 STR. 3 5 0 0 BEND 2 3 6 0 i,j 6 0.065000 STR. 3 6 0 0 BEND 2 3 6 0 i,j 7 0.000000 STR. 3 6 0 0 BEND 2 3 4 0 i,j 7 0.000000 STR. 3 6 0 0 BEND 2 3 5 0 i,j 8 -0.153500 STR. 3 4 0 0 LIBE 3 2 1 7 r-phi.x i,j 9 0.076800 STR. 3 5 0 0 LIBE 3 2 1 7 i,j 9 0.076800 STR. 3 6 0 0 LIBE 3 2 1 7 i,j 10 -0.132900 STR. 3 5 0 0 LIBE 3 2 1 8 r-phi.y i,j 11 0.132900 STR. 3 6 0 0 LIBE 3 2 1 8 i,j 13 -0.049000 STR. 1 2 0 0 STR. 2 3 0 0 r4.r5 i,j 14 -0.198600 STR. 2 3 0 0 BEND 4 3 5 0 r4.alpha i,j 14 -0.198600 STR. 2 3 0 0 BEND 5 3 6 0 i,j 14 -0.198600 STR. 2 3 0 0 BEND 6 3 4 0 i,j 15 0.199000 STR. 2 3 0 0 BEND 2 3 4 0 r4.beta i,j 15 0.199000 STR. 2 3 0 0 BEND 2 3 5 0 i,j 15 0.199000 STR. 2 3 0 0 BEND 2 3 6 0 i,j 17 -0.036300 STR. 1 2 0 0 BEND 4 3 5 0 r5.alpha i,j 17 -0.036300 STR. 1 2 0 0 BEND 5 3 6 0 i,j 17 -0.036300 STR. 1 2 0 0 BEND 6 3 4 0 i,j 18 0.036400 STR. 1 2 0 0 BEND 2 3 4 0 r5.beta i,j 18 0.036400 STR. 1 2 0 0 BEND 2 3 5 0 i,j 18 0.036400 STR. 1 2 0 0 BEND 2 3 6 0 i,j 20 -0.076900 BEND 4 3 5 0 BEND 5 3 6 0 alpha.al i,j 20 -0.076900 BEND 5 3 6 0 BEND 6 3 4 0 i,j 20 -0.076900 BEND 6 3 4 0 BEND 4 3 5 0 i,j 21 -0.123700 BEND 4 3 5 0 BEND 2 3 6 0 alpha.be i,j 22 -0.104700 BEND 4 3 5 0 BEND 2 3 4 0 i,j 22 -0.104700 BEND 4 3 5 0 BEND 2 3 5 0 i,j 21 -0.123700 BEND 5 3 6 0 BEND 2 3 4 0 i,j 22 -0.104700 BEND 5 3 6 0 BEND 2 3 5 0 i,j 22 -0.104700 BEND 5 3 6 0 BEND 2 3 6 0 i,j 21 -0.123700 BEND 6 3 4 0 BEND 2 3 5 0 i,j 22 -0.104700 BEND 6 3 4 0 BEND 2 3 4 0 i,j 22 -0.104700 BEND 6 3 4 0 BEND 2 3 6 0 i,j 23 -0.019600 BEND 5 3 6 0 LIBE 3 2 1 7 alpha-ph i,j 24 0.009800 BEND 4 3 5 0 LIBE 3 2 1 7 i,j 24 0.009800 BEND 6 3 4 0 LIBE 3 2 1 7 i,j 26 0.017000 BEND 4 3 5 0 LIBE 3 2 1 8 alpha-ph i,j 25 -0.017000 BEND 6 3 4 0 LIBE 3 2 1 8 i,j 28 -0.170700 BEND 2 3 4 0 BEND 2 3 5 0 beta-bet i,j 28 -0.170700 BEND 2 3 5 0 BEND 2 3 6 0 i,j 28 -0.170700 BEND 2 3 6 0 BEND 2 3 4 0 i,j 29 -0.015500 LIBE 3 2 1 7 BEND 2 3 4 0 phi.x-be i,j 30 0.007800 LIBE 3 2 1 7 BEND 2 3 5 0 i,j 30 0.007800 LIBE 3 2 1 7 BEND 2 3 6 0 i,j 31 -0.013400 LIBE 3 2 1 8 BEND 2 3 5 0 phi.y-be i,j 32 0.013400 LIBE 3 2 1 8 BEND 2 3 6 0 ------------------------------------------------------------------------------ FREQUENCIES (cm-1) AND CARTESIAN COORDINATES OF NORMAL MODES ------------------------------------------------------------------------------ FREQUENCY MASS-WEIGHTED CARTESIANS UNWEIGHTED CARTESIANS ATOM a b c a b c Mode 0: 0.0000 1 -0.005791 -0.067151 0.006253 -0.001731 -0.020076 0.001869 2 -0.006255 0.073346 -0.013936 -0.001731 0.020300 -0.003857 3 -0.005791 0.233059 -0.036324 -0.001731 0.069678 -0.010860 4 0.003229 0.631327 -0.012256 0.003331 0.651302 -0.012644 5 0.025833 -0.196066 0.465441 0.026650 -0.202269 0.480168 6 -0.034096 -0.196066 -0.489952 -0.035175 -0.202269 -0.505455 Mode 0: 0.0000 1 -0.008672 0.850523 0.003302 -0.008029 0.787462 0.003057 2 -0.009368 0.507623 0.000649 -0.008029 0.435075 0.000556 3 -0.008672 0.004444 -0.002702 -0.008029 0.004114 -0.002502 4 -0.001821 -0.014038 -0.001027 -0.005818 -0.044850 -0.003281 5 -0.087308 -0.042585 0.015454 -0.278930 -0.136050 0.049373 6 0.081590 -0.042585 -0.017508 0.260661 -0.136050 -0.055935 Mode 0: 0.0000 1 -0.003180 -0.004810 0.847601 -0.002986 -0.004516 0.795833 2 -0.003436 0.002966 0.514830 -0.002986 0.002578 0.447479 3 -0.003180 0.011987 0.022847 -0.002986 0.011254 0.021451 4 0.094133 0.002056 -0.026870 0.304981 0.006662 -0.087057 5 -0.046773 0.005206 -0.028689 -0.151538 0.016866 -0.092948 6 -0.050126 0.005206 -0.025052 -0.162401 0.016866 -0.081165 Mode 0: 0.0000 1 0.013734 -0.123619 -0.015220 0.006645 -0.059806 -0.007363 2 0.014837 0.300492 -0.003310 0.006645 0.134576 -0.001482 3 0.013734 0.769551 0.011802 0.006645 0.372300 0.005710 4 0.000866 0.092429 0.004518 0.001445 0.154298 0.007542 5 0.094687 0.342717 -0.139987 0.158068 0.572123 -0.233690 6 -0.083612 0.342717 0.149022 -0.139579 0.572123 0.248774 Mode 0: 0.0000 1 0.540541 0.016035 0.005811 0.407535 0.012089 0.004381 2 0.583915 0.001311 0.002375 0.407535 0.000915 0.001658 3 0.540541 -0.016913 -0.002219 0.407535 -0.012751 -0.001673 4 0.157576 0.004147 -0.000969 0.409943 0.010789 -0.002522 5 0.152899 -0.011432 0.008025 0.397776 -0.029742 0.020879 6 0.159476 -0.011432 -0.009964 0.414887 -0.029742 -0.025922 Mode 0: 0.0000 1 0.001091 0.001822 -0.157226 0.000573 0.000957 -0.082535 2 0.001179 0.000529 0.296827 0.000573 0.000257 0.144245 3 0.001091 -0.001141 0.803109 0.000573 -0.000599 0.421591 4 -0.110365 0.027102 0.271740 -0.199915 0.049093 0.492230 5 0.055361 -0.014227 0.295601 0.100281 -0.025771 0.535453 6 0.055953 -0.014227 0.247878 0.101353 -0.025771 0.449007 Mode 1: 261.1135 1 -0.000001 0.000000 -0.506189 -0.000001 0.000000 -0.339806 2 0.000000 0.000000 0.762121 0.000000 0.000000 0.473611 3 0.000011 0.000000 -0.208711 0.000007 0.000000 -0.140108 4 0.220237 0.000000 -0.123453 0.510161 0.000000 -0.285968 5 -0.110136 0.001037 -0.125256 -0.255120 0.002403 -0.290144 6 -0.110136 -0.001037 -0.125256 -0.255120 -0.002403 -0.290144 Mode 2: 261.1228 1 0.000000 -0.506189 0.000000 0.000000 -0.339830 0.000000 2 0.000000 0.762133 0.000000 0.000000 0.473651 0.000000 3 0.000000 -0.208732 0.000000 0.000000 -0.140132 0.000000 4 0.000000 -0.125833 0.000000 0.000000 -0.291501 0.000000 5 -0.190715 -0.124050 0.001029 -0.441806 -0.287372 0.002384 6 0.190715 -0.124050 -0.001029 0.441806 -0.287372 -0.002384 Mode 3: 942.9543 1 -0.512688 0.000000 0.000001 -0.346676 0.000000 0.000001 2 -0.341125 0.000000 -0.000001 -0.213532 0.000000 -0.000001 3 0.714439 0.000000 0.000000 0.483098 0.000000 0.000000 4 0.191793 0.000000 0.001530 0.447508 0.000000 0.003571 5 0.191795 -0.001325 -0.000764 0.447512 -0.003092 -0.001784 6 0.191795 0.001325 -0.000764 0.447512 0.003092 -0.001784 Mode 4: 1159.1768 1 0.000000 -0.012744 0.000000 0.000000 -0.004209 0.000000 2 0.000000 0.245187 0.000000 0.000000 0.074970 0.000000 3 0.000000 -0.436164 0.000000 0.000000 -0.144066 0.000000 4 0.000000 0.324957 0.000000 0.000000 0.370372 0.000000 5 0.536915 0.155059 -0.098091 0.611951 0.176729 -0.111800 6 -0.536915 0.155059 0.098091 -0.611951 0.176729 0.111799 Mode 5: 1159.1997 1 -0.000001 0.000000 0.012770 0.000000 0.000000 0.004218 2 -0.000001 0.000000 -0.245226 0.000000 0.000000 -0.074984 3 -0.000007 0.000000 0.436175 -0.000002 0.000000 0.144072 4 0.619975 0.000000 -0.098426 0.706631 0.000000 -0.112183 5 -0.309972 0.098092 -0.268316 -0.353298 0.111803 -0.305820 6 -0.309972 -0.098092 -0.268316 -0.353298 -0.111803 -0.305820 Mode 6: 1455.3720 1 0.007819 0.000000 -0.000012 0.002445 0.000000 -0.000004 2 -0.029192 0.000000 0.000022 -0.008449 0.000000 0.000006 3 -0.390859 0.000000 -0.000013 -0.122200 0.000000 -0.000004 4 0.476838 0.000000 -0.233930 0.514423 0.000000 -0.252368 5 0.476851 0.202587 0.116966 0.514437 0.218555 0.126185 6 0.476851 -0.202587 0.116966 0.514437 -0.218555 0.126185 Mode 7: 1491.1119 1 0.000000 0.000000 0.009096 0.000000 0.000000 0.002674 2 0.000000 0.000000 -0.074317 0.000000 0.000000 -0.020222 3 -0.000001 0.000000 -0.157535 0.000000 0.000000 -0.046305 4 0.388245 0.000000 -0.159557 0.393784 0.000000 -0.161834 5 -0.194121 -0.366009 0.474391 -0.196891 -0.371230 0.481159 6 -0.194121 0.366009 0.474391 -0.196891 0.371230 0.481159 Mode 8: 1491.1133 1 0.000000 0.009099 0.000000 0.000000 0.002675 0.000000 2 0.000000 -0.074323 0.000000 0.000000 -0.020224 0.000000 3 0.000000 -0.157532 0.000000 0.000000 -0.046304 0.000000 4 0.000000 0.685707 0.000000 0.000000 0.695490 0.000000 5 -0.336228 0.051760 -0.366009 -0.341025 0.052498 -0.371231 6 0.336229 0.051759 0.366009 0.341026 0.052498 0.371230 Mode 9: 2185.5002 1 -0.666727 0.000000 0.000000 -0.692253 0.000000 0.000000 2 0.735674 0.000000 0.000000 0.707100 0.000000 0.000000 3 -0.117461 0.000000 0.000000 -0.121958 0.000000 0.000000 4 -0.012097 0.000000 0.002731 -0.043341 0.000000 0.009784 5 -0.012097 -0.002365 -0.001366 -0.043340 -0.008474 -0.004892 6 -0.012097 0.002365 -0.001366 -0.043340 0.008474 -0.004892 Mode 10: 3070.5503 1 0.008401 0.000000 -0.000003 0.002470 0.000000 -0.000001 2 -0.015755 0.000000 0.000005 -0.004288 0.000000 0.000001 3 -0.174689 0.000000 0.000002 -0.051356 0.000000 0.000001 4 0.210837 0.000000 0.527814 0.213880 0.000000 0.535431 5 0.210843 -0.457117 -0.263915 0.213886 -0.463714 -0.267724 6 0.210843 0.457117 -0.263915 0.213886 0.463714 -0.267724 Mode 11: 3143.7205 1 0.000000 0.000000 0.007978 0.000000 0.000000 0.002419 2 0.000000 0.000000 -0.012074 0.000000 0.000000 -0.003389 3 -0.000003 0.000000 -0.307243 -0.000001 0.000000 -0.093168 4 0.248493 0.000000 0.735904 0.260015 0.000000 0.770027 5 -0.124241 0.326205 0.170876 -0.130002 0.341331 0.178799 6 -0.124241 -0.326205 0.170876 -0.130002 -0.341331 0.178799 Mode 12: 3143.7235 1 0.000000 0.007974 0.000000 0.000000 0.002418 0.000000 2 0.000000 -0.012068 0.000000 0.000000 -0.003388 0.000000 3 0.000000 -0.307246 0.000000 0.000000 -0.093169 0.000000 4 0.000000 -0.017459 0.000000 0.000000 -0.018268 0.000000 5 -0.215198 0.547558 0.326211 -0.225176 0.572947 0.341338 6 0.215198 0.547557 -0.326211 0.225176 0.572947 -0.341337 ------------------------------------------------------------------------------ B MATRIX (NINTx3N): ------------------------------------------------------------------------------ a. 1 b. 1 c. 1 a. 2 b. 2 c. 2 a. 3 b. 3 c. 3 a. 4 b. 4 c. 4 a. 5 b. 5 c. 5 STR. 3, 4, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3323 0.0000 0.9432-0.3323 0.0000-0.9432 0.0000 0.0000 0.0000 STR. 3, 5, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3323-0.8168-0.4716 0.0000 0.0000 0.0000-0.3323 0.8168 0.4716 STR. 3, 6, 0, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3323 0.8168-0.4716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 2, 3, 0, 0 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000-1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 STR. 1, 2, 0, 0 1.0000 0.0000 0.0000-1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 BEND 5, 3, 6, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.8606 0.0000 1.2213 0.0000 0.0000 0.0000 0.4303 0.5276-0.6107 BEND 6, 3, 4, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.8606-1.0577-0.6107 0.4303 0.7927-0.1516 0.0000 0.0000 0.0000 BEND 4, 3, 5, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.8606 1.0577-0.6107 0.4303-0.7927-0.1516 0.4303-0.2650 0.7623 BEND 2, 3, 4, 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.7010 0.8626 0.0000-1.0049-0.8626 0.0000 0.3039 0.0000 0.0000 0.0000 BEND 2, 3, 5, 0 0.0000 0.0000 0.0000 0.0000-0.6071-0.3505 0.8626 0.8703 0.5024 0.0000 0.0000 0.0000-0.8626-0.2632-0.1520 BEND 2, 3, 6, 0 0.0000 0.0000 0.0000 0.0000 0.6071-0.3505 0.8626-0.8703 0.5024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 LIBE 3, 2, 1, 7 0.0000 0.0000 0.8573 0.0000 0.0000-1.5582 0.0000 0.0000 0.7010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 LIBE 3, 2, 1, 8 0.0000-0.8573 0.0000 0.0000 1.5582 0.0000 0.0000-0.7010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 a. 6 b. 6 c. 6 STR. 3, 4, 0, 0 0.0000 0.0000 0.0000 STR. 3, 5, 0, 0 0.0000 0.0000 0.0000 STR. 3, 6, 0, 0 -0.3323-0.8168 0.4716 STR. 2, 3, 0, 0 0.0000 0.0000 0.0000 STR. 1, 2, 0, 0 0.0000 0.0000 0.0000 BEND 5, 3, 6, 0 0.4303-0.5276-0.6107 BEND 6, 3, 4, 0 0.4303 0.2650 0.7623 BEND 4, 3, 5, 0 0.0000 0.0000 0.0000 BEND 2, 3, 4, 0 0.0000 0.0000 0.0000 BEND 2, 3, 5, 0 0.0000 0.0000 0.0000 BEND 2, 3, 6, 0 -0.8626 0.2632-0.1520 LIBE 3, 2, 1, 7 0.0000 0.0000 0.0000 LIBE 3, 2, 1, 8 0.0000 0.0000 0.0000 ------------------------------------------------------------------------------ G MATRIX = B M^-1 B' (NINTxNINT): ------------------------------------------------------------------------------ Internal coordinate 1 2 3 4 5 6 7 8 9 10 11 12 13 1 = STR. 3, 4, 0, 0 1.076-0.028-0.028-0.028 0.000 0.072-0.072-0.072-0.055 0.063 0.063 0.055 0.000 2 = STR. 3, 5, 0, 0 -0.028 1.076-0.028-0.028 0.000-0.072 0.072-0.072 0.063-0.055 0.063-0.028 0.048 3 = STR. 3, 6, 0, 0 -0.028-0.028 1.076-0.028 0.000-0.072-0.072 0.072 0.063 0.063-0.055-0.028-0.048 4 = STR. 2, 3, 0, 0 -0.028-0.028-0.028 0.155-0.071 0.072 0.072 0.072-0.072-0.072-0.072 0.000 0.000 5 = STR. 1, 2, 0, 0 0.000 0.000 0.000-0.071 0.155 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6 = BEND 5, 3, 6, 0 0.072-0.072-0.072 0.072 0.000 1.846-0.417-0.417-0.164-0.425-0.425 0.071 0.000 7 = BEND 6, 3, 4, 0 -0.072 0.072-0.072 0.072 0.000-0.417 1.846-0.417-0.425-0.164-0.425-0.036 0.062 8 = BEND 4, 3, 5, 0 -0.072-0.072 0.072 0.072 0.000-0.417-0.417 1.846-0.425-0.425-0.164-0.036-0.062 9 = BEND 2, 3, 4, 0 -0.055 0.063 0.063-0.072 0.000-0.164-0.425-0.425 1.011 0.002 0.002-0.137 0.000 10 = BEND 2, 3, 5, 0 0.063-0.055 0.063-0.072 0.000-0.425-0.164-0.425 0.002 1.011 0.002 0.068-0.118 11 = BEND 2, 3, 6, 0 0.063 0.063-0.055-0.072 0.000-0.425-0.425-0.164 0.002 0.002 1.011 0.068 0.118 12 = LIBE 3, 2, 1, 7 0.055-0.028-0.028 0.000 0.000 0.071-0.036-0.036-0.137 0.068 0.068 0.276 0.000 13 = LIBE 3, 2, 1, 8 0.000 0.048-0.048 0.000 0.000 0.000 0.062-0.062 0.000-0.118 0.118 0.000 0.276 ------------------------------------------------------------------------------ L MATRIX = B M^-1/2 l (NINTxNMODES, normalized to G = LL'): ------------------------------------------------------------------------------ Normal mode -> 1 2 3 4 5 6 7 8 9 10 11 12 261 261 943 1159 1159 1455 1491 1491 2186 3071 3144 3144 STR. 3, 4, 0, 0 -0.014 0.000 0.004 0.000 0.006 0.024-0.022 0.000-0.010-0.582-0.857 0.000 STR. 3, 5, 0, 0 0.007 0.012 0.004 0.005-0.003 0.024 0.011 0.019-0.010-0.582 0.429 0.742 STR. 3, 6, 0, 0 0.007-0.012 0.004-0.005-0.003 0.024 0.011-0.019-0.010-0.582 0.429-0.742 STR. 2, 3, 0, 0 0.000 0.000-0.297 0.000 0.000 0.105 0.000 0.000 0.231 0.046 0.000 0.000 STR. 1, 2, 0, 0 0.000 0.000-0.057 0.000 0.000 0.010 0.000 0.000-0.389 0.007 0.000 0.000 BEND 5, 3, 6, 0 -0.015 0.000-0.014 0.000 0.318 0.577-1.184 0.000 0.018 0.065-0.080 0.000 BEND 6, 3, 4, 0 0.007 0.013-0.014 0.275-0.159 0.577 0.592 1.025 0.018 0.065 0.040 0.069 BEND 4, 3, 5, 0 0.007-0.013-0.014-0.275-0.159 0.577 0.592-1.025 0.018 0.065 0.040-0.069 BEND 2, 3, 4, 0 -0.023 0.000 0.014 0.000-0.735-0.578-0.350 0.000-0.018-0.065 0.096 0.000 BEND 2, 3, 5, 0 0.012 0.020 0.014-0.636 0.367-0.578 0.175 0.303-0.018-0.065-0.048-0.083 BEND 2, 3, 6, 0 0.012-0.020 0.014 0.636 0.367-0.578 0.175-0.303-0.018-0.065-0.048 0.083 LIBE 3, 2, 1, 7 -0.485 0.000 0.000 0.000 0.194 0.000 0.001 0.000 0.000 0.000-0.055 0.000 LIBE 3, 2, 1, 8 0.000 0.485 0.000 0.194 0.000 0.000 0.000-0.001 0.000 0.000 0.000 0.055 ------------------------------------------------------------------------------ U matrix (NSYMxNINT, internals are in the same order as in the B matrix): ------------------------------------------------------------------------------ internal-> 1 2 3 4 5 6 7 8 9 10 11 12 13 _symmetry | 1 0.577 0.577 0.577 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 0.000 0.408 0.408 0.408-0.409-0.409-0.409 0.000 0.000 3 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5 0.817-0.408-0.408 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 0.000 0.817-0.408-0.408 0.000 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.817-0.408-0.408 0.000 0.000 8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 9 0.000 0.707-0.707 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 0.000 0.000 0.707-0.707 0.000 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.707-0.707 0.000 0.000 12 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.000 ------------------------------------------------------------------------------ L.sym = U L.int (NSYMxNMOD, phases adjusted to make major elements +ve): ------------------------------------------------------------------------------ internal-> 1 2 3 4 5 6 7 8 9 10 11 12 _symmetry | 1 0.000 0.000-0.006 0.000 0.000 0.042 0.000 0.000 0.017 1.009 0.000 0.000 2 0.000 0.000 0.033 0.000 0.000 1.414 0.000 0.000-0.044-0.159 0.000 0.000 3 0.000 0.000 0.297 0.000 0.000 0.105 0.000 0.000-0.231-0.046 0.000 0.000 4 0.000 0.000 0.057 0.000 0.000 0.010 0.000 0.000 0.389-0.007 0.000 0.000 5 0.017 0.000 0.000 0.000-0.007 0.000 0.026 0.000 0.000 0.000 1.050 0.000 6 0.018 0.000 0.000 0.000-0.389 0.000 1.450 0.000 0.000 0.000 0.098 0.000 7 0.029 0.000 0.000 0.000 0.900 0.000 0.429 0.000 0.000 0.000-0.118 0.000 8 0.485 0.000 0.000 0.000-0.194 0.000-0.001 0.000 0.000 0.000 0.055 0.000 9 0.000 0.017 0.000-0.007 0.000 0.000 0.000 0.026 0.000 0.000 0.000 1.050 10 0.000 0.018 0.000-0.389 0.000 0.000 0.000 1.450 0.000 0.000 0.000 0.098 11 0.000 0.029 0.000 0.900 0.000 0.000 0.000 0.429 0.000 0.000 0.000-0.118 12 0.000 0.485 0.000-0.194 0.000 0.000 0.000-0.001 0.000 0.000 0.000 0.055 phasing: -1 1 -1 -1 -1 1 -1 1 -1 -1 -1 1 ------------------------------------------------------------------------------ Correspondence between normal modes and symmetry coordinates: ------------------------------------------------------------------------------ Normal mode: 1 2 3 4 5 6 7 8 9 10 11 12 Symmetry coord.: 8 12 3 11 7 2 6 10 4 1 5 9 ------------------------------------------------------------------------------ PED MATRIX = LAMBDA^-1 J F_int (NINTxNMODES): (J is the Jacobian of LAMBDA wrt F_int) ------------------------------------------------------------------------------ 1 2 3 4 5 6 7 8 9 10 11 12 Normal mode -> 261.1 943.0 1159.2 1491.1 2185.5 3143.7 261.1 1159.2 1455.4 1491.1 3070.6 3143.7 STR. 3, 4, 0, 0 0 0 0 0 0 0 0 0 0 33 67 0 STR. 3, 5, 0, 0 0 0 0 0 0 0 0 0 0 33 17 50 STR. 3, 6, 0, 0 0 0 0 0 0 0 0 0 0 33 17 50 STR. 2, 3, 0, 0 0 0 91 0 0 -1 0 0 10 0 0 0 STR. 1, 2, 0, 0 0 0 10 0 0 0 0 0 90 0 0 0 BEND 5, 3, 6, 0 0 0 0 0 8 17 59 0 0 0 0 0 BEND 6, 3, 4, 0 0 0 0 6 2 17 15 45 0 0 0 0 BEND 4, 3, 5, 0 0 0 0 6 2 17 15 45 0 0 0 0 BEND 2, 3, 4, 0 1 0 0 0 59 17 7 0 0 0 0 0 BEND 2, 3, 5, 0 0 1 0 44 15 17 2 6 0 0 0 0 BEND 2, 3, 6, 0 0 1 0 44 15 17 2 6 0 0 0 0 LIBE 3, 2, 1, 7 99 0 0 0 1 0 0 0 0 0 0 0 LIBE 3, 2, 1, 8 0 99 0 1 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------------ MOMENTS OF INERTIA I.a, I.b, I.c (u Angstr^2): PLANAR MOMENTS P.a, P.b, P.c (u Angstr^2): ------------------------------------------------------------------------------ Internal: 3.21546728 50.27083896 50.27084847 48.66311007 1.60773840 1.60772888 Ic-Ia-Ib= -3.21545777 ------------------------------------------------------------------------------ ROTATIONAL CONSTANTS A,B,C (cm-1 and MHz): ------------------------------------------------------------------------------ 5.24266912 0.33533618 0.33533611 157171.24956257 10053.12464404 10053.12274175 ------------------------------------------------------------------------------ INERTIAL DERIVATIVES: ------------------------------------------------------------------------------ J.aa J.bb J.cc J.ab J.ac J.bc 1. 0.0000136 0.0037244 -0.0037286 0.0000000 -0.6840611 0.0000000 2. 0.0000000 0.0000000 0.0000000 0.6839703 0.0000000 -0.0036909 3. 0.0095036 13.2773739 13.2773746 0.0000000 0.0000041 0.0000000 4. 0.0000000 0.0000000 -0.0000001 1.9255641 -0.0000003 -0.3517884 5. -0.0000210 0.3518174 -0.3517461 -0.0000003 -1.9255239 0.0000001 6. 1.4531014 -0.4882836 -0.4882927 0.0000000 -0.0000269 0.0000000 7. -0.0000023 -1.3126336 1.3126385 -0.0000006 -1.2058319 -0.0000006 8. 0.0000000 -0.0000006 0.0000006 1.2058333 -0.0000006 1.3126362 9. 0.0169643 4.1054212 4.1054216 0.0000000 0.0000003 0.0000000 10. 3.2787173 2.1180727 2.1181192 0.0000000 0.0000126 0.0000000 11. 0.0000469 1.1699421 -1.1698781 0.0000001 -0.7717731 -0.0000002 12. 0.0000000 -0.0000002 0.0000002 0.7717743 0.0000001 -1.1699080 ------------------------------------------------------------------------------ CENTRIFUGAL DISTORTION CONSTANTS /kHz: ------------------------------------------------------------------------------ T.aaaa, T.bbbb, T.cccc: -11484.2213845 -18.2929749 -18.2929609 T.aabb, T.aacc, T.bbcc: -12.2688600 -12.2689782 -18.1120539 T.abab, T.acac, T.bcbc: -227.1956608 -227.2414910 -0.0904571 T.aaab, T.bbbc, T.aaac: -0.0000001 0.0000000 0.0422223 T.abbb, T.bccc, T.accc: 0.0000000 0.0000000 27.1572980 T'.aabb, T'.aacc, T'.bbcc: -466.66018163 -466.75196028 -18.29296816 Tau.1, Tau.2 : -951.70511007 -69.15054981 ---------+ Prolate | D.J, D.JK, DK : 4.5732420 224.2065516 2642.2755526 A, I.r | delta.J, delta.K: 0.0000009 0.0000000 ---------+ Oblate | D.J, D.JK, DK : 0.0000000 0.0000000 0.0000000 A, III.l | delta.J, delta.K: 0.0000000 0.0000000 ---------+ ---------+ Prolate | D.J, D.JK, DK : 4.5732420 224.2065516 2642.2755526 S, I.r | d1, d2 : -0.0000009 0.0000000 ---------+ Oblate | D.J, D.JK, DK : 0.0000000 0.0000000 0.0000000 S, III.l | d1, d2 : 0.0000000 0.0000000 ---------+ ------------------------------------------------------------------------------ VIBRATIONAL MODE CONTRIBUTIONS TO DISTORTION CONSTANTS (divided by value of the constant): (for prolate, I.r representation, constants) ------------------------------------------------------------------------------ mode DJ DJK DK dJ dK 1. 0.00000100 0.33647968 -0.02855151 0.00000000 0.00000000 2. 0.00000000 0.33636653 -0.02854191 0.00000000 0.00000000 3. 0.97481238 -0.03280997 0.00114848 0.00000000 0.00000000 4. 0.00000000 0.13530190 -0.01148085 0.00000000 -0.00000003 5. 0.00045280 0.13523544 -0.01147600 0.00000000 0.00000003 6. 0.00055345 -0.01644556 0.50821727 0.00000000 0.00000000 7. 0.00381019 0.03175041 -0.00270073 0.00000000 0.00000027 8. 0.00000000 0.03221674 -0.00273371 0.00000000 -0.00000027 9. 0.01734969 0.00000708 0.00000000 0.00000000 0.00000000 10. 0.00233957 0.03601602 0.57661920 0.00000000 0.00000000 11. 0.00068092 0.00289918 -0.00024718 0.00000000 0.00000005 12. 0.00000000 0.00298252 -0.00025308 0.00000000 -0.00000005 ------------------------------------------------------------------------------ ZETA a: ------------------------------------------------------------------------------ 261.1 261.1 943.0 1159.2 1159.2 1455.4 1491.1 1491.1 2185.5 3070.6 3143.7 3143.7 1 2 3 4 5 6 7 8 9 10 11 12 1. 261.1 ******** -0.9272 0.0000 0.2056 0.0000 0.0000 0.0000 0.1252 0.0000 0.0000 0.0000 0.0848 2. 261.1 0.9272******** 0.0000 0.0000 -0.2056 0.0000 -0.1252 0.0000 0.0000 0.0000 -0.0848 0.0000 3. 943.0 0.0000 0.0000******** 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. 1159.2 -0.2056 0.0000 0.0000******** 0.3465 0.0000 -0.0738 0.0000 0.0000 0.0000 -0.4871 0.0000 5. 1159.2 0.0000 0.2056 0.0000 -0.3465******** 0.0000 0.0000 0.0738 0.0000 0.0000 0.0000 0.4871 6. 1455.4 0.0000 0.0000 0.0000 0.0000 0.0000******** 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. 1491.1 0.0000 0.1252 0.0000 0.0738 0.0000 0.0000******** 0.2978 0.0000 0.0000 0.0000 -0.8105 8. 1491.1 -0.1252 0.0000 0.0000 0.0000 -0.0738 0.0000 -0.2978******** 0.0000 0.0000 0.8105 0.0000 9. 2185.5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000******** 0.0000 0.0000 0.0000 10. 3070.6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000******** 0.0000 0.0000 11. 3143.7 0.0000 0.0848 0.0000 0.4871 0.0000 0.0000 0.0000 -0.8105 0.0000 0.0000******** -0.0561 12. 3143.7 -0.0848 0.0000 0.0000 0.0000 -0.4871 0.0000 0.8105 0.0000 0.0000 0.0000 0.0561******** ------------------------------------------------------------------------------ ZETA b: ------------------------------------------------------------------------------ 261.1 261.1 943.0 1159.2 1159.2 1455.4 1491.1 1491.1 2185.5 3070.6 3143.7 3143.7 1 2 3 4 5 6 7 8 9 10 11 12 1. 261.1 ******** 0.0000 0.2218 0.0000 0.0363 -0.0457 -0.1403 0.0000 -0.9263 0.2330 0.1240 0.0000 2. 261.1 0.0000******** 0.0000 -0.0363 0.0000 0.0000 0.0000 0.1403 0.0000 0.0000 0.0000 -0.1240 3. 943.0 -0.2218 0.0000******** 0.0000 0.2655 0.0000 0.0586 0.0000 0.0000 0.0000 -0.0134 0.0000 4. 1159.2 0.0000 0.0363 0.0000******** 0.0000 0.0000 0.0000 0.4590 0.0000 0.0000 0.0000 -0.3081 5. 1159.2 -0.0363 0.0000 -0.2655 0.0000******** -0.2485 -0.4590 0.0000 0.2350 0.6970 0.3081 0.0000 6. 1455.4 0.0457 0.0000 0.0000 0.0000 0.2485******** -0.5764 0.0000 0.0000 0.0000 -0.7216 0.0000 7. 1491.1 0.1403 0.0000 -0.0586 0.0000 0.4590 0.5764******** 0.0000 0.0534 0.1122 0.3769 0.0000 8. 1491.1 0.0000 -0.1403 0.0000 -0.4590 0.0000 0.0000 0.0000******** 0.0000 0.0000 0.0000 -0.3769 9. 2185.5 0.9263 0.0000 0.0000 0.0000 -0.2350 0.0000 -0.0534 0.0000******** 0.0000 0.0078 0.0000 10. 3070.6 -0.2330 0.0000 0.0000 0.0000 -0.6970 0.0000 -0.1122 0.0000 0.0000******** 0.0844 0.0000 11. 3143.7 -0.1240 0.0000 0.0134 0.0000 -0.3081 0.7216 -0.3769 0.0000 -0.0078 -0.0844******** 0.0000 12. 3143.7 0.0000 0.1240 0.0000 0.3081 0.0000 0.0000 0.0000 0.3769 0.0000 0.0000 0.0000******** ------------------------------------------------------------------------------ ZETA c: ------------------------------------------------------------------------------ 261.1 261.1 943.0 1159.2 1159.2 1455.4 1491.1 1491.1 2185.5 3070.6 3143.7 3143.7 1 2 3 4 5 6 7 8 9 10 11 12 1. 261.1 ******** 0.0000 0.0000 -0.0363 0.0000 0.0000 0.0000 0.1403 0.0000 0.0000 0.0000 -0.1240 2. 261.1 0.0000******** 0.2218 0.0000 -0.0363 -0.0457 0.1403 0.0000 -0.9263 0.2330 -0.1240 0.0000 3. 943.0 0.0000 -0.2218******** 0.2655 0.0000 0.0000 0.0000 0.0586 0.0000 0.0000 0.0000 -0.0134 4. 1159.2 0.0363 0.0000 -0.2655******** 0.0000 -0.2485 0.4590 0.0000 0.2350 0.6970 -0.3081 0.0000 5. 1159.2 0.0000 0.0363 0.0000 0.0000******** 0.0000 0.0000 0.4590 0.0000 0.0000 0.0000 -0.3081 6. 1455.4 0.0000 0.0457 0.0000 0.2485 0.0000******** 0.0000 -0.5764 0.0000 0.0000 0.0000 -0.7216 7. 1491.1 0.0000 -0.1403 0.0000 -0.4590 0.0000 0.0000******** 0.0000 0.0000 0.0000 0.0000 -0.3769 8. 1491.1 -0.1403 0.0000 -0.0586 0.0000 -0.4590 0.5764 0.0000******** 0.0534 0.1122 -0.3769 0.0000 9. 2185.5 0.0000 0.9263 0.0000 -0.2350 0.0000 0.0000 0.0000 -0.0534******** 0.0000 0.0000 0.0078 10. 3070.6 0.0000 -0.2330 0.0000 -0.6970 0.0000 0.0000 0.0000 -0.1122 0.0000******** 0.0000 0.0844 11. 3143.7 0.0000 0.1240 0.0000 0.3081 0.0000 0.0000 0.0000 0.3769 0.0000 0.0000******** 0.0000 12. 3143.7 0.1240 0.0000 0.0134 0.0000 0.3081 0.7216 0.3769 0.0000 -0.0078 -0.0844 0.0000******** ------------------------------------------------------------------------------ HARMONIC, TRANSFORMATION AND CORIOLIS CONTRIBUTIONS TO SEXTICS (kHz): ------------------------------------------------------------------------------ Phi.aaa Phi.bbb Phi.ccc Harmonic: 0.15733714961 0.00000624121 0.00000712104 Transformation: 0.00000000000 0.00000000000 -0.00000125328 Coriolis: -0.00000000473 -0.00000018668 -0.00000018547 (kappa=-1.00000) prolate oblate HJ /mHz (C3v symm, w/o anh. term) 5.86840982 78671.59970854 h3 /mHz (C3v symm, w/o anh. term) 0.09306152 39332.77258784 ------------------------------------------------------------------------------ VIBRATIONAL-ROTATIONAL CONTRIBUTIONS (d.Eps)harm and (alpha)harm (in u Angstr^2 AND MHz resp.) defined by: I.v = I.e + Sum_s [( v.s + d.s/2)Eps.s ] and B.v = B.e - Sum_s [( v.s + d.s/2)alpha.s ] ------------------------------------------------------------------------------ MODE eps.a eps.b eps.c dv alpha.A alpha.B alpha.C cm-1 dv+Delta_0 1. 6217.0839 0.1383 -0.0090 -6217.2313 ********* 27.67 -1.80 261.11 -6217.21806 2. -6217.0660 -0.0090 0.1383 6217.2133 ********* -1.80 27.67 261.12 6217.22654 3. 0.0000 -0.0772 -0.0772 0.0000 -0.04 -15.44 -15.44 942.95 0.01320 4. 354.1014 0.0227 0.0676 -354.0566 ********* 4.55 13.52 1159.18 -354.04335 5. -354.0878 0.0676 0.0227 354.0429 ********* 13.52 4.55 1159.20 354.05613 6. -0.0114 0.6379 0.6378 0.0114 -557.86 127.56 127.55 1455.37 0.02456 7. 4228.9454 -0.6651 -0.0461 -4228.3265 ********* -133.00 -9.22 1491.11 -4228.31327 8. -4228.8867 -0.0461 -0.6650 4228.2678 ********* -9.22 -132.99 1491.11 4228.28096 9. 0.0000 -0.0485 -0.0485 0.0000 -0.05 -9.71 -9.71 2185.50 0.01321 10. -0.0275 -0.0161 -0.0161 0.0275 -1346.18 -3.22 -3.22 3070.55 0.04074 11. 71.6520 -0.0402 -0.0122 -71.6240 ********* -8.04 -2.45 3143.72 -71.61081 12. -71.7297 -0.0122 -0.0402 71.7018 ********* -2.45 -8.04 3143.72 71.71500 Total: -0.0264 -0.0479 -0.0479 0.0264 -1291.13 -9.57 -9.58 (I.a)^* = (I.a)_0 + 0.013207 u Angstr^2 (I.b)^* = (I.b)_0 + 0.023938 u Angstr^2 (I.c)^* = (I.c)_0 + 0.023941 u Angstr^2 Delta_0 = 0.013204 u Angstr^2 _____________________________________________________________________________