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All results from a given calculation for CHBrCF2 (1-Bromo-2,2-difluoroethylene)

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2850.744191
Energy at 298.15K-2850.748606
HF Energy-2850.744191
Nuclear repulsion energy310.890815
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/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 A' 3279 3134 17.88      
2 A' 1808 1729 267.00      
3 A' 1369 1309 128.56      
4 A' 1197 1144 128.57      
5 A' 992 949 105.46      
6 A' 793 758 8.04      
7 A' 584 558 3.17      
8 A' 382 365 0.89      
9 A' 172 165 1.27      
10 A" 773 739 46.26      
11 A" 634 606 0.23      
12 A" 214 205 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 6097.4 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 5829.1 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/cc-pVTZ
ABC
0.36063 0.04824 0.04255

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is Cs

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