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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-5746.776733
Energy at 298.15K 
HF Energy-5746.776733
Nuclear repulsion energy732.638733
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 mPW1PW91/aug-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 A' 1092 1046 158.05 3.95 0.42 0.59
2 A' 811 778 216.04 5.65 0.64 0.78
3 A' 472 452 0.60 11.37 0.02 0.03
4 A' 346 331 0.06 2.67 0.39 0.56
5 A' 272 261 0.40 6.52 0.12 0.22
6 A' 163 156 0.07 2.08 0.58 0.73
7 A" 758 727 226.38 7.78 0.75 0.86
8 A" 312 299 0.10 2.27 0.75 0.86
9 A" 198 190 0.07 1.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2211.7 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 2119.5 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 mPW1PW91/aug-cc-pVDZ
ABC
0.06342 0.03624 0.02796

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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