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

using model chemistry: MP2/CEP-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/CEP-31G
 hartrees
Energy at 0K-50.851624
Energy at 298.15K-50.853651
HF Energy-50.554834
Nuclear repulsion energy56.374878
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/CEP-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' 3311 3199 3.07      
2 A' 3191 3084 0.10      
3 A' 1650 1595 107.39      
4 A' 1425 1377 1.74      
5 A' 1141 1102 159.78      
6 A' 889 859 58.73      
7 A' 636 615 32.53      
8 A' 389 376 3.02      
9 A' 336 325 0.71      
10 A" 795 769 93.57      
11 A" 700 676 0.98      
12 A" 433 418 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 7447.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 7196.8 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/CEP-31G
ABC
0.32424 0.15145 0.10323

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.473 0.000
C2 -0.999 1.424 0.000
F3 1.374 0.840 0.000
Cl4 -0.212 -1.327 0.000
H5 -0.721 2.486 0.000
H6 -2.053 1.124 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C11.37921.42261.81232.13862.1533
C21.37922.44422.86111.09841.0953
F31.42262.44422.68562.66483.4387
Cl41.81232.86112.68563.84713.0649
H52.13861.09842.66483.84711.9052
H62.15331.09533.43873.06491.9052

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 118.917 C1 C2 H6 120.526
C2 C1 F3 121.465 C2 C1 Cl4 126.864
F3 C1 Cl4 111.671 H5 C2 H6 120.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability