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All results from a given calculation for CHBrCHBr (Ethene, 1,2-dibromo-, (Z)-)

using model chemistry: wB97X-D/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A1
Energy calculated at wB97X-D/aug-cc-pVTZ
 hartrees
Energy at 0K-5225.908916
Energy at 298.15K-5225.916590
HF Energy-5225.908916
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/aug-cc-pVTZ
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 3249 3108 0.04      
2 A1 1671 1598 31.88      
3 A1 1203 1151 1.72      
4 A1 604 578 7.17      
5 A1 110 105 0.05      
6 A2 932 891 0.00      
7 A2 393 376 0.00      
8 B1 696 666 57.62      
9 B2 3226 3086 16.91      
10 B2 1309 1252 46.46      
11 B2 777 744 60.16      
12 B2 485 464 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 7327.3 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7009.3 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/aug-cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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