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All results from a given calculation for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)

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 C2V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-60.374951
Energy at 298.15K-60.377237
HF Energy-59.814722
Nuclear repulsion energy61.554700
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 A1 3307 3140 17.39      
2 A1 1770 1681 55.30      
3 A1 1271 1207 41.91      
4 A1 1016 964 65.41      
5 A1 225 214 2.31      
6 A2 760 721 0.00      
7 A2 480 455 0.00      
8 B1 763 725 63.96      
9 B2 3277 3111 2.67      
10 B2 1375 1306 39.00      
11 B2 1145 1087 121.73      
12 B2 752 713 28.46      

Unscaled Zero Point Vibrational Energy (zpe) 8070.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7662.1 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
0.68630 0.18905 0.14822

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.683 0.590
C2 0.000 -0.683 0.590
F3 0.000 1.402 -0.560
F4 0.000 -1.402 -0.560
H5 0.000 1.282 1.503
H6 0.000 -1.282 1.503

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.36551.35642.38081.09212.1666
C21.36552.38081.35642.16661.0921
F31.35642.38082.80372.06653.3852
F42.38081.35642.80373.38522.0665
H51.09212.16662.06653.38522.5642
H62.16661.09213.38522.06652.5642

picture of Ethene, 1,2-difluoro-, (Z)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 122.019 C1 C2 H6 123.285
C2 C1 F3 122.019 C2 C1 H5 123.285
F3 C1 H5 114.696 F4 C2 H6 114.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability