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All results from a given calculation for CH3CF2Cl (1-Chloro-1,1-Difluoroethane)

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-737.747228
Energy at 298.15K-737.751224
HF Energy-737.747228
Nuclear repulsion energy235.412534
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 BLYP/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' 3091 3067 4.27      
2 A' 3009 2986 1.90      
3 A' 1489 1478 3.11      
4 A' 1433 1422 20.23      
5 A' 1188 1179 130.91      
6 A' 1124 1115 137.32      
7 A' 831 825 131.15      
8 A' 591 587 84.94      
9 A' 481 477 17.61      
10 A' 365 362 8.47      
11 A' 276 274 0.74      
12 A" 3113 3090 3.13      
13 A" 1485 1474 4.64      
14 A" 1190 1181 121.11      
15 A" 936 929 74.35      
16 A" 394 391 0.03      
17 A" 295 292 0.98      
18 A" 248 247 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10768.6 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 10686.7 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 BLYP/6-31G An error occurred on the server when processing the URL. Please contact the system administrator.

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