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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: LSDA/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-64.265140
Energy at 298.15K-64.266151
HF Energy-64.265140
Nuclear repulsion energy23.732063
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at LSDA/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3093 3059 29.78      
2 A1 2770 2740 11.92      
3 A1 1494 1478 52.08      
4 A1 1158 1146 20.36      
5 B1 666 658 68.59      
6 B1 592 586 16.67      
7 B2 3172 3137 12.52      
8 B2 866 856 29.59      
9 B2 314 311 8.87      

Unscaled Zero Point Vibrational Energy (zpe) 7062.4 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 6984.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVDZ
ABC
9.64407 0.94787 0.86305

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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