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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-736.600583
Energy at 298.15K-736.605005
HF Energy-735.842180
Nuclear repulsion energy245.463552
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 MP2=FULL/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' 3240 3053 2.36      
2 A' 3140 2958 0.68      
3 A' 1544 1455 1.19      
4 A' 1482 1396 42.61      
5 A' 1291 1216 119.09      
6 A' 1193 1124 187.47      
7 A' 947 893 106.91      
8 A' 699 659 50.84      
9 A' 544 513 14.34      
10 A' 445 419 0.62      
11 A' 313 295 1.00      
12 A" 3255 3067 1.41      
13 A" 1542 1453 2.78      
14 A" 1275 1201 160.16      
15 A" 1020 961 47.91      
16 A" 438 413 0.01      
17 A" 344 325 0.64      
18 A" 281 265 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 11496.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 10831.6 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 MP2=FULL/6-31G*
ABC
0.17421 0.10736 0.10525

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

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