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All results from a given calculation for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-636.640561
Energy at 298.15K-636.642842
HF Energy-635.884829
Nuclear repulsion energy145.541244
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/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' 3284 3118 6.55      
2 A' 3254 3090 6.76      
3 A' 1717 1631 59.51      
4 A' 1372 1303 21.14      
5 A' 1270 1205 36.55      
6 A' 1094 1039 76.86      
7 A' 830 788 16.39      
8 A' 672 638 19.45      
9 A' 197 187 1.35      
10 A" 890 845 0.30      
11 A" 765 726 42.38      
12 A" 461 438 7.59      

Unscaled Zero Point Vibrational Energy (zpe) 7902.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 7503.4 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/cc-pVTZ
ABC
0.55366 0.12392 0.10126

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ An error occurred on the server when processing the URL. Please contact the system administrator.

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