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All results from a given calculation for COHBr (Formyl bromide)

using model chemistry: wB97X-D/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-2685.606807
Energy at 298.15K-2685.610738
HF Energy-2685.606807
Nuclear repulsion energy 
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 wB97X-D/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3110 2950 26.94      
2 A' 1912 1813 424.37      
3 A' 1348 1279 65.36      
4 A' 669 634 170.41      
5 A' 374 354 8.05      
6 A" 914 867 3.15      

Unscaled Zero Point Vibrational Energy (zpe) 4163.0 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 3948.6 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 wB97X-D/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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