Salicyl aldehyde, fit of r_e^SE geometry ! ! Bv-B0 corrections are from an anharmonic MP2/DZP made with CFOUR ! Planarity is assumed and starting values for the geometry are MP2+(MP2-HF)/4 ! for CH and MP2/6-31G** for CCH (as used earlier for benzaldehyde) ! ! Atom numbering in this file is carried over from that used in ab initio ! calculations, but that in the alphanumerical descriptors of parameters ! of fit is consistent with that in the paper ! 15 0 1 0 0 0 0.000000 0.000000 0.000000 12.0000000 2 1 0 0 1.469550 0.000000 0.000000 12.0000000 3 2 1 0 1.396953 119.830554 0.000000 12.0000000 4 3 2 1 1.407757 118.815546 180.000000 12.0000000 5 4 3 2 1.386551 119.718131 0.000000 12.0000000 6 2 3 4 1.394039 121.171443 0.000000 12.0000000 7 6 2 3 1.388398 120.165192 0.000000 12.0000000 8 1 2 6 1.227183 124.256579 180.000000 15.9949146 9 1 2 6 1.100000 115.976000 0.000000 1.0078250 10 3 2 1 1.339060 123.201959 0.000000 15.9949146 11 4 3 2 1.080800 118.340000 180.000000 1.0078250 12 5 7 6 1.081000 119.743000 180.000000 1.0078250 13 7 6 2 1.080600 120.494000 180.000000 1.0078250 14 6 2 1 1.082700 118.777000 0.000000 1.0078250 15 10 3 2 0.976077 107.990671 0.000000 1.0078250 ! ! Salicyl aldehyde has 15 atoms so that complete description of its planar ! geometry is given by 14 bond distances and 13 interbond angles ! NO OF PARAMETERS TO BE FITTED: 27 atom no., parameter no. 2 1 1.42 r(C1-C7) atom no., parameter no. 3 1 r(C2-C1) atom no., parameter no. 4 1 r(C3-C2) atom no., parameter no. 5 1 r(C4-C3) atom no., parameter no. 6 1 r(C6-C1) atom no., parameter no. 7 1 r(C5-C6) atom no., parameter no. 8 1 r(O2-C7) atom no., parameter no. 9 1 r(H-C7) atom no., parameter no. 10 1 r(O1-C2) atom no., parameter no. 11 1 r(H-C3) atom no., parameter no. 12 1 r(H-C4) atom no., parameter no. 13 1 r(H-C5) atom no., parameter no. 14 1 r(H-C6) atom no., parameter no. 15 1 r(H-O1) atom no., parameter no. 3 2 A(C2-C1-C7) atom no., parameter no. 4 2 A(C3-C2-C1) atom no., parameter no. 5 2 A(C4-C3-C2) atom no., parameter no. 6 2 A(C6-C1-C2) atom no., parameter no. 7 2 A(C5-C6-C1) atom no., parameter no. 8 2 A(O2-C7-C1) atom no., parameter no. 9 2 A(H-C7-C1) atom no., parameter no. 10 2 A(O1-C2-C1) atom no., parameter no. 11 2 A(H-C3-C2) atom no., parameter no. 12 2 A(H-C4-C5) atom no., parameter no. 13 2 A(H-C5-C6) atom no., parameter no. 14 2 A(H-C6-C1) atom no., parameter no. 15 2 A(H-O1-C2) ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS TO BE FITTED: 78 constant,species,value XXX 1 1 3215.950331 24.50219556 parent constant,species,value 2 1 1493.637658 9.24300414 constant,species,value 3 1 1020.120137 6.60699995 constant,species,value XXX 1 2 3209.63790 24.33026755 13C1 constant,species,value 2 2 1493.31502 9.19113113 constant,species,value 3 2 1019.33577 6.56489552 constant,species,value XXX 1 3 3202.3869 24.18694404 13C2 constant,species,value 2 3 1493.6736 9.20422464 constant,species,value 3 3 1018.76818 6.56018142 constant,species,value XXX 1 4 3183.68295 24.18694404 13C3 constant,species,value 2 4 1486.24768 9.20422464 constant,species,value 3 4 1013.42103 6.56018142 constant,species,value XXX 1 5 3213.58606 24.40949398 13C4 constant,species,value 2 5 1470.04309 9.08833811 constant,species,value 3 5 1008.82743 6.51853405 constant,species,value XXX 1 6 3194.96488 24.33070328 13C5 constant,species,value 2 6 1474.66170 9.08047885 constant,species,value 3 6 1009.148105 6.51401309 constant,species,value XXX 1 7 3172.34888 24.09437442 13C6 constant,species,value 2 7 1491.01189 9.17565958 constant,species,value 3 7 1014.47652 6.54444646 constant,species,value XXX 1 8 3193.71498 24.21946360 13C7 constant,species,value 2 8 1481.52467 9.14426672 constant,species,value 3 8 1012.23209 6.53439234 constant,species,value XXX 1 9 3211.79733 24.30212710 18O-C-H constant,species,value 2 9 1434.51080 8.81489597 constant,species,value 3 9 991.79420 6.37044574 constant,species,value XXX 110 3100.32860 23.53388864 18O-H constant,species,value 210 1484.44807 9.10087051 constant,species,value 310 1003.99403 6.47098115 constant,species,value XXX 111 3184.38145 24.69361692 OD constant,species,value 211 1478.20015 9.22167445 constant,species,value 311 1009.75024 6.61222700 constant,species,value XXX 112 3109.38930 23.28332698 D3 constant,species,value 212 1483.72121 9.15734504 constant,species,value 312 1004.62071 6.45575237 constant,species,value XXX 113 3158.35281 24.01070225 D5 constant,species,value 213 1456.75307 8.86167906 constant,species,value 313 997.11595 6.37476825 constant,species,value XXX 114 3050.80543 22.78531147 D3,5 constant,species,value 214 1448.38844 8.79294162 constant,species,value 314 982.308049 6.23365514 constant,species,value XXX 115 2927.0890 21.60449193 D3,4,5,6 constant,species,value 215 1403.26278 8.36986844 constant,species,value 315 948.724474 5.91706513 constant,species,value XXX 116 3079.0964 23.45504819 OD+D3 constant,species,value 216 1468.66155 9.14290910 constant,species,value 316 994.56390 6.46324063 constant,species,value XXX 117 3129.5701 24.24320462 OD+D5 constant,species,value 217 1441.19832 8.82944703 constant,species,value 317 986.967962 6.37814447 constant,species,value XXX 118 3023.2889 22.99743183 OD+D3,5 constant,species,value 218 1433.1620 8.76681462 constant,species,value 318 972.46114 6.23922812 constant,species,value XXX 119 2900.7358 21.78690010 OD+D3,4,5,6 constant,species,value 219 1388.61661 8.34704994 constant,species,value 319 939.26766 5.92195647 constant,species,value XXX 120 3125.5393 23.40415763 D7 constant,species,value 220 1479.4395 9.16606747 constant,species,value 320 1004.3450 6.45375629 constant,species,value XXX 121 3093.0547 23.53228518 OD+D7 constant,species,value 221 1464.93492 9.15053466 constant,species,value 321 994.31321 6.45708735 constant,species,value XXX 122 3079.4733 23.16662144 D46 constant,species,value 222 1444.50251 8.77503234 constant,species,value 322 983.46544 6.25434141 constant,species,value XXX 123 3206.2665 24.36195913 D4 constant,species,value 223 1445.49109 8.84033516 constant,species,value 323 996.509091 6.37990292 constant,species,value XXX 124 3089.6026 23.32394797 D6 constant,species,value 224 1492.30148 9.16702110 constant,species,value 324 1006.45615 6.47339219 constant,species,value XXX 125 3120.0826 23.24399478 D7+13C1 constant,species,value 225 1479.13275 9.11325279 constant,species,value 325 1003.64120 6.41204831 constant,species,value XXX 126 3112.1592 23.10236249 D7+13C2 constant,species,value 226 1479.47850 9.12769489 constant,species,value 326 1002.97803 6.40772658 ! ! 2 = 13C1 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 2 4 13.0033544 ! ! 3 = 13C2 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 3 4 13.0033544 ! ! 4 = 13C3 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 4 4 13.0033544 ! ! 5 = 13C4 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 5 4 13.0033544 ! ! 6 = 13C5 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 7 4 13.0033544 ! ! 7 = 13C6 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 6 4 13.0033544 ! ! 8 = 13C7 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 1 4 13.0033544 ! ! 9 = 18O-C-H ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 8 4 17.9991604 ! ! 10 = 18O-H ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 10 4 17.9991604 ! ! 11 = OD ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 15 4 2.0141017780 ! ! 12 = D3 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 11 4 2.0141017780 ! ! 13 = D5 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 13 4 2.0141017780 ! ! 14 = D3,5 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 11 4 2.0141017780 atom no.,parameter no.,value 13 4 2.0141017780 ! ! 15 = D3,4,5,6 ! NO OF CHANGES FROM PARENT SP.: 4 atom no.,parameter no.,value 11 4 2.0141017780 atom no.,parameter no.,value 12 4 2.0141017780 atom no.,parameter no.,value 13 4 2.0141017780 atom no.,parameter no.,value 14 4 2.0141017780 ! ! 16 = OD+D3 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 11 4 2.0141017780 atom no.,parameter no.,value 15 4 2.0141017780 ! ! 17 = OD+D5 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 13 4 2.0141017780 atom no.,parameter no.,value 15 4 2.0141017780 ! ! 18 = OD+D3,5 ! NO OF CHANGES FROM PARENT SP.: 3 atom no.,parameter no.,value 11 4 2.0141017780 atom no.,parameter no.,value 13 4 2.0141017780 atom no.,parameter no.,value 15 4 2.0141017780 ! ! 19 = OD+D3,4,5,6 ! NO OF CHANGES FROM PARENT SP.: 5 atom no.,parameter no.,value 11 4 2.0141017780 atom no.,parameter no.,value 12 4 2.0141017780 atom no.,parameter no.,value 13 4 2.0141017780 atom no.,parameter no.,value 14 4 2.0141017780 atom no.,parameter no.,value 15 4 2.0141017780 ! ! 20 = D7 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 9 4 2.0141017780 ! ! 21 = OD+D7 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 9 4 2.0141017780 atom no.,parameter no.,value 15 4 2.0141017780 ! ! 22 = D4,6 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 12 4 2.0141017780 atom no.,parameter no.,value 14 4 2.0141017780 ! ! 23 = D4 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 12 4 2.0141017780 ! ! 24 = D6 ! NO OF CHANGES FROM PARENT SP.: 1 atom no.,parameter no.,value 14 4 2.0141017780 ! ! 25 = D7+13C1 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 9 4 2.0141017780 atom no.,parameter no.,value 2 4 13.0033544 ! ! 26 = D7+13C2 ! NO OF CHANGES FROM PARENT SP.: 2 atom no.,parameter no.,value 9 4 2.0141017780 atom no.,parameter no.,value 3 4 13.0033544 ! !-------------------------------------------------------------------------------