____________________________________________________________________________ | | | V I B C A - VIBrational CAlculations using mass-weighted | | Cartesian coordinates | |____________________________________________________________________________| version 8.I.2007 Zbigniew KISIEL (Patrick FOWLER) ============================================================================= Water, aug-cc-pVDZ/MP2 ============================================================================= ATOMIC COORDINATE INPUT (Angstr): --------------------------------- ATOM ORIGIN POLAR R THETA PHI LL NAX ALFA AXIS 1 16O 0 0.000000 0.000000 0.011250 0 0 0.000000 2 1H 0 0.000000 -0.759400 -0.585580 0 0 0.000000 3 1H 0 0.000000 0.759400 -0.585580 0 0 0.000000 CARTESIAN COORDINATES (Angstr): ------------------------------- ATOM NO. X Y Z MASS (u) 1 0.000000 0.000000 0.011250 15.994915 2 0.000000 -0.759400 -0.585580 1.007825 3 0.000000 0.759400 -0.585580 1.007825 ROTATION MATRIX TO PRINCIPAL COORDINATES: ----------------------------------------- XOLD YOLD ZOLD a 0.000000 1.000000 0.000000 b 0.000000 0.000000 1.000000 c 1.000000 0.000000 0.000000 determinant= 1.000000 PRINCIPAL COORDINATES (Angstr): ------------------------------ ATOM NO. a b c MASS (u) 1 0.000000 0.066794 0.000000 15.994915 2 -0.759400 -0.530036 0.000000 1.007825 3 0.759400 -0.530036 0.000000 1.007825 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 8.369849 STR. 1 2 0 0 0 0 0 0 i,i 1 8.369849 STR. 1 3 0 0 0 0 0 0 i,i 2 0.692610 BEND 2 1 3 0 0 0 0 0 i,j 3 -0.146771 STR. 1 2 0 0 STR. 1 3 0 0 - i,j 4 0.252845 STR. 1 2 0 0 BEND 2 1 3 0 - i,j 4 0.252845 STR. 1 3 0 0 BEND 2 1 3 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 0.942789 -0.000005 0.000000 0.578839 -0.000003 0.000000 2 0.235739 0.001165 0.000000 0.576597 0.002850 0.000000 3 0.235739 -0.001167 0.000000 0.576597 -0.002856 0.000000 Mode 0: 0.0000 1 -0.183807 0.341043 0.000000 -0.049771 0.092347 0.000000 2 0.370174 -0.444105 0.000000 0.399317 -0.479068 0.000000 3 0.370174 0.615319 0.000000 0.399317 0.663762 0.000000 Mode 0: 0.0000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mode 0: 0.0000 1 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mode 0: 0.0000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 Mode 0: 0.0000 1 0.071360 0.878507 0.000000 0.034341 0.422763 0.000000 2 -0.143703 0.426158 0.000000 -0.275496 0.816996 0.000000 3 -0.143703 0.014881 0.000000 -0.275496 0.028529 0.000000 Mode 1: 1623.1847 1 0.000000 -0.270522 0.000000 0.000000 -0.070360 0.000000 2 -0.415989 0.538853 0.000000 -0.431029 0.558336 0.000000 3 0.415989 0.538853 0.000000 0.431029 0.558336 0.000000 Mode 2: 3803.5777 1 0.000000 0.196807 0.000000 0.000000 0.050323 0.000000 2 -0.571798 -0.392021 0.000000 -0.582466 -0.399334 0.000000 3 0.571798 -0.392021 0.000000 0.582466 -0.399334 0.000000 Mode 3: 3931.8947 1 -0.268832 0.000000 0.000000 -0.069889 0.000000 0.000000 2 0.535488 0.420853 0.000000 0.554595 0.435869 0.000000 3 0.535488 -0.420853 0.000000 0.554595 -0.435869 0.000000 ------------------------------------------------------------------------------ B MATRIX (NINTx3N): ------------------------------------------------------------------------------ a. 1 b. 1 c. 1 a. 2 b. 2 c. 2 a. 3 b. 3 c. 3 STR. 1, 2, 0, 0 0.7862 0.6179 0.0000-0.7862-0.6179 0.0000 0.0000 0.0000 0.0000 STR. 1, 3, 0, 0 -0.7862 0.6179 0.0000 0.0000 0.0000 0.0000 0.7862-0.6179 0.0000 BEND 2, 1, 3, 0 0.0000-1.6281 0.0000-0.6398 0.8140 0.0000 0.6398 0.8140 0.0000 ------------------------------------------------------------------------------ G MATRIX = B M^-1 B' (NINTxNINT): ------------------------------------------------------------------------------ Internal coordinate 1 2 3 1 = STR. 1, 2, 0, 0 1.055-0.015-0.063 2 = STR. 1, 3, 0, 0 -0.015 1.055-0.063 3 = BEND 2, 1, 3, 0 -0.063-0.063 2.293 ------------------------------------------------------------------------------ L MATRIX = B M^-1/2 l (NINTxNMODES, normalized to G = LL'): ------------------------------------------------------------------------------ Normal mode -> 1 2 3 1623 3804 3932 STR. 1, 2, 0, 0 -0.048 0.720-0.731 STR. 1, 3, 0, 0 -0.048 0.720 0.731 BEND 2, 1, 3, 0 1.514 0.013 0.000 ------------------------------------------------------------------------------ PED MATRIX = LAMBDA^-1 J F_int (NINTxNMODES): (J is the Jacobian of LAMBDA wrt F_int) ------------------------------------------------------------------------------ 1 2 3 Normal mode -> 1623.2 3931.9 3803.6 STR. 1, 2, 0, 0 0 50 50 STR. 1, 3, 0, 0 0 50 50 BEND 2, 1, 3, 0 100 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: 0.63763344 1.16240211 1.80003555 1.16240211 0.63763344 0.00000000 Ic-Ia-Ib= 0.00000000 ------------------------------------------------------------------------------ ROTATIONAL CONSTANTS A,B,C (cm-1 and MHz): ------------------------------------------------------------------------------ 26.43780884 14.50240913 9.36516558 792585.48593985 434771.24206276 280760.57131636 ------------------------------------------------------------------------------ INERTIAL DERIVATIVES: ------------------------------------------------------------------------------ J.aa J.bb J.cc J.ab J.ac J.bc 1. -1.2914378 1.2685415 -0.0228962 0.0000000 0.0000000 0.0000000 2. 0.9395330 1.7436774 2.6832104 0.0000000 0.0000000 0.0000000 3. 0.0000000 0.0000000 0.0000000 1.2833739 0.0000000 0.0000000 ------------------------------------------------------------------------------ CENTRIFUGAL DISTORTION CONSTANTS /kHz: ------------------------------------------------------------------------------ T.aaaa, T.bbbb, T.cccc: ***************-258287.6233772 -27239.6118151 T.aabb, T.aacc, T.bbcc: 531747.0588134 -80874.4825012 -40985.0848090 T.abab, T.acac, T.bcbc: -111397.2416603 0.0000000 0.0000000 T.aaab, T.bbbc, T.aaac: 0.0000011 0.0000000 0.0000000 T.abbb, T.bccc, T.accc: 0.0000014 0.0000000 0.0000000 T'.aabb, T'.aacc, T'.bbcc: 308952.57549278-80874.48250120-40985.08480897 Tau.1, Tau.2 : 187093.00818261 12661.89244418 ---------+ Prolate | D.J, D.JK, DK : 35690.9043990-153845.9652428 721073.0784719 A, I.r | delta.J, delta.K: 14440.5007226 8669.1568678 ---------+ Oblate | D.J, D.JK, DK : 333744.9617363*************** 721073.0784719 A, III.l | delta.J, delta.K: -134586.5279460 511987.5574658 ---------+ ---------+ Prolate | D.J, D.JK, DK : 34923.2626416-149240.1146979 717234.8696846 S, I.r | d1, d2 : -14440.5007226 -383.8208787 ---------+ Oblate | D.J, D.JK, DK : 196176.1348559-222595.1759722 33228.9440701 S, III.l | d1, d2 : 134586.5279460 -68784.4134402 ---------+ ------------------------------------------------------------------------------ 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. 0.67305687 1.51932443 1.05347481 0.83166391 -2.88929549 2. 0.32694313 -0.15728295 0.02376927 0.16833609 0.67683656 3. 0.00000000 -0.36204148 -0.07724407 0.00000000 3.21245893 ------------------------------------------------------------------------------ ZETA a: ------------------------------------------------------------------------------ 1623.2 3803.6 3931.9 1 2 3 1. 1623.2 ******** 0.0000 0.0000 2. 3803.6 0.0000******** 0.0000 3. 3931.9 0.0000 0.0000******** ------------------------------------------------------------------------------ ZETA b: ------------------------------------------------------------------------------ 1623.2 3803.6 3931.9 1 2 3 1. 1623.2 ******** 0.0000 0.0000 2. 3803.6 0.0000******** 0.0000 3. 3931.9 0.0000 0.0000******** ------------------------------------------------------------------------------ ZETA c: ------------------------------------------------------------------------------ 1623.2 3803.6 3931.9 1 2 3 1. 1623.2 ******** 0.0000 1.0000 2. 3803.6 0.0000******** 0.0085 3. 3931.9 -1.0000 -0.0085******** ------------------------------------------------------------------------------ HARMONIC, TRANSFORMATION AND CORIOLIS CONTRIBUTIONS TO SEXTICS (kHz): ------------------------------------------------------------------------------ Phi.aaa Phi.bbb Phi.ccc Harmonic: 1375.91518806210 28.77051622308 0.49552661211 Transformation: 0.00000000000 0.00000000000 0.00000000000 Coriolis: 0.00000000000 0.00000000000 -0.00024241934 (kappa=-0.39819) prolate oblate HJ /mHz (C3v symm, w/o anh. term)14632900.20792715***************** h3 /mHz (C3v symm, w/o anh. term) 7068808.00757519***************** ------------------------------------------------------------------------------ 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. -0.0408 -0.0216 0.0378 0.1002 -50665.12 -8068.92 5902.76 1623.18 0.14674 2. -0.0092 -0.0174 -0.0266 0.0000 -11443.58 -6506.00 -4142.78 3803.58 0.04661 3. -0.0091 -0.0166 -0.0328 -0.0071 -11330.50 -6215.33 -5118.64 3931.89 0.03948 Total: -0.0591 -0.0556 -0.0215 0.0931 -73439.20-20790.25 -3358.66 (I.a)^* = (I.a)_0 + 0.029541 u Angstr^2 (I.b)^* = (I.b)_0 + 0.027792 u Angstr^2 (I.c)^* = (I.c)_0 + 0.010767 u Angstr^2 Delta_0 = 0.046567 u Angstr^2 _____________________________________________________________________________