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All results from a given calculation for C2H2ClF (1-chloro-1-fluoroethylene)

using model chemistry: LSDA/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-632.339751
Energy at 298.15K-632.342019
HF Energy-632.339751
Nuclear repulsion energy148.673133
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 LSDA/3-21G*
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' 3246 3188 1.90      
2 A' 3144 3087 12.77      
3 A' 1726 1695 132.39      
4 A' 1415 1390 7.39      
5 A' 1219 1197 176.97      
6 A' 968 950 14.31      
7 A' 668 656 51.66      
8 A' 420 412 0.67      
9 A' 373 367 0.28      
10 A" 880 864 103.06      
11 A" 708 695 0.10      
12 A" 553 543 1.76      

Unscaled Zero Point Vibrational Energy (zpe) 7660.1 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 7522.2 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 LSDA/3-21G*
ABC
0.34670 0.16982 0.11399

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is Cs

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