@VIB1-I, Non-standard isotopes used. Atom Atomic mass 1 17.999160300 2 17.999160300 3 2.014101779 4 2.014101779 Used masses (in AMU) in vibrational analysis: 17.999160300 17.999160300 2.014101779 2.014101779 Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 0.0231i 0.0000 TRANSLATION ---- 0.0034i 0.0000 TRANSLATION ---- 0.0060 0.0000 ROTATION ---- 0.0107 0.0000 ROTATION ---- 0.0110 0.0000 TRANSLATION ---- 0.0268 0.0000 ROTATION A 274.6443 0.0000 VIBRATION A 1065.2000 0.0000 VIBRATION B 1077.5072 0.0000 VIBRATION A 1175.8732 0.0000 VIBRATION B 2977.4496 0.0000 VIBRATION A 2982.9387 0.0000 VIBRATION ---------------------------------------------------------------- Normal Coordinates A A B 274.64 1065.20 1077.51 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z O 0.015 0.1516 0.1891 0.7004 0.0550 -0.0161 0.2108 0.0487 -0.1777 O -0.015-0.1516 0.1891 -0.7004 -0.0550 -0.0161 0.2108 0.0487 0.1777 H 0.033-0.3468 -0.5654 0.0567 -0.0263 0.0481 -0.6303 -0.1454 0.0569 H -0.033 0.3468 -0.5654 -0.0567 0.0263 0.0481 -0.6303 -0.1454 -0.0569 A B A 1175.87 2977.45 2982.94 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z O 0.024 0.2566 -0.0235 0.0614 -0.1805 0.1199 0.0759 -0.1855 0.1172 O -0.024-0.2566 -0.0235 0.0614 -0.1805 -0.1199 -0.0759 0.1855 0.1172 H -0.649-0.0759 0.0703 -0.1836 0.5397 -0.3525 -0.1758 0.5407 -0.3504 H 0.649 0.0759 0.0703 -0.1836 0.5397 0.3525 0.1758 -0.5407 -0.3504 Gradient vector in normal coordinate representation ---------------------------------------------------------- i W(I) dE/dQ(i) dE/dq dE/dq [dE/dQ(i)]/w(i) (cm-1) (eV) (relative) ---------------------------------------------------------- 7 274.64 0.0000000000 0.000 0.000000 0.0000000000 8 1065.20 0.0000000000 0.000 0.000000 0.0000000000 9 1077.51 0.0000000000 0.000 0.000000 0.0000000000 10 1175.87 0.0000000000 0.000 0.000000 0.0000000000 11 2977.45 0.0000000000 0.000 0.000000 0.0000000000 12 2982.94 0.0000000000 0.000 0.000000 0.0000000000 ---------------------------------------------------------- Normal modes in internal coordinates --------------------------------------------------------------------------- 0.023 0.003 0.006 0.011 0.011 --------------------------------------------------------------------------- R1 0.000000 0.000000 0.000000 0.000000 0.000000 R2 0.000000 0.000000 0.000000 0.000000 0.000000 A 0.000000 0.000000 0.000000 0.000000 0.000000 R2 0.000000 0.000000 0.000000 0.000000 0.000000 A 0.000000 0.000000 0.000000 0.000000 0.000000 D 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 0.027 274.644 1065.200 1077.507 1175.873 --------------------------------------------------------------------------- R1 0.000000 0.022424 0.951828 0.000000 0.050732 R2 0.000000 -0.003492 0.026735 -0.015443 -0.027850 A 0.000000 -0.041712 -0.209508 -0.706938 -0.705638 R2 0.000000 -0.003492 0.026735 0.015443 -0.027850 A 0.000000 -0.041712 -0.209508 0.706938 -0.705638 D 0.000000 0.997994 -0.069331 0.000000 0.005138 --------------------------------------------------------------------------- 2977.450 2982.939 --------------------------------------------------------------------------- R1 0.000000 0.037506 R2 -0.706813 -0.705076 A 0.020368 0.045398 R2 0.706813 -0.705076 A -0.020368 0.045398 D 0.000000 -0.014384 --------------------------------------------------------------------------- --------------------------------------------------------------------------- Quartic centrifugal distortion parameters CM-1 MHz --------------------------------------------------------------------------- 1 1 1 1 -0.4157274899E-03 -12.4631966061 1 1 1 2 0.4378322252E-04 1.3125879897 1 1 1 3 0.0000000000E+00 0.0000000000 1 1 2 1 0.4378322252E-04 1.3125879897 1 1 2 2 -0.8647955903E-05 -0.2592591957 1 1 2 3 0.0000000000E+00 0.0000000000 1 1 3 1 0.0000000000E+00 0.0000000000 1 1 3 2 0.0000000000E+00 0.0000000000 1 1 3 3 -0.4819576636E-06 -0.0144487273 1 2 1 1 0.4378322252E-04 1.3125879897 1 2 1 2 -0.2340425674E-04 -0.7016419655 1 2 1 3 0.0000000000E+00 0.0000000000 1 2 2 1 -0.2340425674E-04 -0.7016419655 1 2 2 2 -0.9427141600E-07 -0.0028261860 1 2 2 3 0.0000000000E+00 0.0000000000 1 2 3 1 0.0000000000E+00 0.0000000000 1 2 3 2 0.0000000000E+00 0.0000000000 1 2 3 3 -0.2328221160E-05 -0.0697983144 1 3 1 1 0.0000000000E+00 0.0000000000 1 3 1 2 0.0000000000E+00 0.0000000000 1 3 1 3 -0.1081246046E-04 -0.3241494098 1 3 2 1 0.0000000000E+00 0.0000000000 1 3 2 2 0.0000000000E+00 0.0000000000 1 3 2 3 -0.2909374707E-06 -0.0087220859 1 3 3 1 -0.1081246046E-04 -0.3241494098 1 3 3 2 -0.2909374707E-06 -0.0087220859 1 3 3 3 0.0000000000E+00 0.0000000000 2 1 1 1 0.4378322252E-04 1.3125879897 2 1 1 2 -0.2340425674E-04 -0.7016419655 2 1 1 3 0.0000000000E+00 0.0000000000 2 1 2 1 -0.2340425674E-04 -0.7016419655 2 1 2 2 -0.9427141600E-07 -0.0028261860 2 1 2 3 0.0000000000E+00 0.0000000000 2 1 3 1 0.0000000000E+00 0.0000000000 2 1 3 2 0.0000000000E+00 0.0000000000 2 1 3 3 -0.2328221160E-05 -0.0697983144 2 2 1 1 -0.8647955903E-05 -0.2592591957 2 2 1 2 -0.9427141600E-07 -0.0028261860 2 2 1 3 0.0000000000E+00 0.0000000000 2 2 2 1 -0.9427141600E-07 -0.0028261860 2 2 2 2 -0.7694719724E-05 -0.2306818940 2 2 2 3 0.0000000000E+00 0.0000000000 2 2 3 1 0.0000000000E+00 0.0000000000 2 2 3 2 0.0000000000E+00 0.0000000000 2 2 3 3 -0.3106959926E-05 -0.0931443153 2 3 1 1 0.0000000000E+00 0.0000000000 2 3 1 2 0.0000000000E+00 0.0000000000 2 3 1 3 -0.2909374707E-06 -0.0087220859 2 3 2 1 0.0000000000E+00 0.0000000000 2 3 2 2 0.0000000000E+00 0.0000000000 2 3 2 3 -0.3011012581E-07 -0.0009026789 2 3 3 1 -0.2909374707E-06 -0.0087220859 2 3 3 2 -0.3011012581E-07 -0.0009026789 2 3 3 3 0.0000000000E+00 0.0000000000 3 1 1 1 0.0000000000E+00 0.0000000000 3 1 1 2 0.0000000000E+00 0.0000000000 3 1 1 3 -0.1081246046E-04 -0.3241494098 3 1 2 1 0.0000000000E+00 0.0000000000 3 1 2 2 0.0000000000E+00 0.0000000000 3 1 2 3 -0.2909374707E-06 -0.0087220859 3 1 3 1 -0.1081246046E-04 -0.3241494098 3 1 3 2 -0.2909374707E-06 -0.0087220859 3 1 3 3 0.0000000000E+00 0.0000000000 3 2 1 1 0.0000000000E+00 0.0000000000 3 2 1 2 0.0000000000E+00 0.0000000000 3 2 1 3 -0.2909374707E-06 -0.0087220859 3 2 2 1 0.0000000000E+00 0.0000000000 3 2 2 2 0.0000000000E+00 0.0000000000 3 2 2 3 -0.3011012581E-07 -0.0009026789 3 2 3 1 -0.2909374707E-06 -0.0087220859 3 2 3 2 -0.3011012581E-07 -0.0009026789 3 2 3 3 0.0000000000E+00 0.0000000000 3 3 1 1 -0.4819576636E-06 -0.0144487273 3 3 1 2 -0.2328221160E-05 -0.0697983144 3 3 1 3 0.0000000000E+00 0.0000000000 3 3 2 1 -0.2328221160E-05 -0.0697983144 3 3 2 2 -0.3106959926E-05 -0.0931443153 3 3 2 3 0.0000000000E+00 0.0000000000 3 3 3 1 0.0000000000E+00 0.0000000000 3 3 3 2 0.0000000000E+00 0.0000000000 3 3 3 3 -0.8026006073E-05 -0.2406136089 --------------------------------------------------------------------------- ------------------------------------------------------------ Parameter (MHz) (CM-1) ------------------------------------------------------------ R6 -.439681E-02 -.146662E-06 R5 -.627976E-01 -.209470E-05 SI 0.245198E+03 A-reduced centrifugal distortion parameters DJ 0.501183E-01 0.167177E-05 DK 0.258459E+01 0.862128E-04 DJK 0.481086E+00 0.160473E-04 DELJ 0.589119E-01 0.196509E-05 DELK 0.262856E+01 0.876794E-04 DELJK 0.428324E+00 0.000000E+00 delJ -.620732E-03 0.000000E+00 delK 0.443795E+01 0.000000E+00 S-reduced centrifugal distortion parameters DJ 0.498622E-01 0.166322E-05 DK 0.258331E+01 0.861701E-04 DJK 0.482623E+00 0.160986E-04 D1 0.620732E-03 0.207054E-07 D2 -.452487E-02 -.150933E-06 ------------------------------------------------------------ Centrifugal corrections for various types of rotational constants (MHz) ... Bx''-Bx 0.5596935150 By''-By 0.4395340382 Bz''-Bz 0.4675661335 Bx''-Bx' 0.0474748365 By''-By' 0.3313737734 Bz''-Bz' 0.8312715633 Bx'-Bx 0.5122186785 By'-By 0.1081602648 Bz'-Bz -0.3637054298 BxSR-Bx 0.4871183386 BySR-By -0.1259550546 BzSR-Bz -0.0954400306 BxSR-Bx'' -0.0725751764 BySR-By'' -0.5654890929 BzSR-Bz'' -0.5630061641 BxSR-Bx' 0.0251003399 BySR-By' -0.2341153194 BzSR-Bz' 0.2682653992 Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0021i 2 0.0009i 3 0.0003 4 0.0014 5 0.0022 6 0.0041 7 274.6443 8 1065.2000 9 1077.5072 10 1175.8732 11 2977.4496 12 2982.9387 Zero-point vibrational energy: 13.6576 kcal/mol 0.0000 kJ/mol.