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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-636.282335
Energy at 298.15K-636.284724
HF Energy-635.778760
Nuclear repulsion energy149.675521
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 CID/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' 3416 3155 0.04      
2 A' 3314 3061 3.99      
3 A' 1836 1696 136.71      
4 A' 1487 1373 3.84      
5 A' 1294 1195 195.31      
6 A' 1016 938 33.48      
7 A' 742 686 43.43      
8 A' 451 417 2.18      
9 A' 389 359 0.14      
10 A" 924 853 71.51      
11 A" 767 709 0.90      
12 A" 555 513 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 8094.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7477.3 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 CID/6-31G*
ABC
0.35873 0.16981 0.11525

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.451 0.000
C2 -0.989 1.318 0.000
F3 1.278 0.824 0.000
Cl4 -0.164 -1.258 0.000
H5 -0.770 2.374 0.000
H6 -2.014 0.989 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.31601.33161.71672.07142.0842
C21.31602.32072.70571.07791.0759
F31.33162.32072.53292.56813.2958
Cl41.71672.70572.53293.68222.9106
H52.07141.07792.56813.68221.8614
H62.08421.07593.29582.91061.8614

picture of 1-chloro-1-fluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 119.501 C1 C2 H6 120.913
C2 C1 F3 122.455 C2 C1 Cl4 125.783
F3 C1 Cl4 111.762 H5 C2 H6 119.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability