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All results from a given calculation for CBrClF2 (Methane, bromochlorodifluoro-)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-3266.284259
Energy at 298.15K-3266.288017
HF Energy-3265.840614
Nuclear repulsion energy425.675745
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 QCISD/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' 1063 1024 245.16      
2 A' 806 777 331.43      
3 A' 565 545 19.07      
4 A' 396 381 0.54      
5 A' 311 299 0.45      
6 A' 203 196 0.00      
7 A" 1150 1108 168.13      
8 A" 370 357 2.46      
9 A" 277 267 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 2569.7 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 2476.2 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 QCISD/6-31G An error occurred on the server when processing the URL. Please contact the system administrator.

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