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

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-276.333510
Energy at 298.15K-276.335865
Nuclear repulsion energy113.105242
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 QCISD/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 A1 3285 3129 10.35      
2 A1 1813 1726 37.25      
3 A1 1306 1244 27.87      
4 A1 1045 995 62.78      
5 A1 229 219 2.53      
6 A2 830 790 0.00      
7 A2 487 464 0.00      
8 B1 797 759 31.03      
9 B2 3261 3105 0.52      
10 B2 1436 1367 29.18      
11 B2 1165 1110 91.07      
12 B2 769 732 29.01      

Unscaled Zero Point Vibrational Energy (zpe) 8210.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 7819.3 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 QCISD/6-31G*
ABC
0.69157 0.19587 0.15264

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.588
C2 0.000 -0.665 0.588
F3 0.000 1.379 -0.558
F4 0.000 -1.379 -0.558
H5 0.000 1.263 1.493
H6 0.000 -1.263 1.493

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32951.35072.34331.08432.1294
C21.32952.34331.35072.12941.0843
F31.35072.34332.75782.05393.3445
F42.34331.35072.75783.34452.0539
H51.08432.12942.05393.34452.5264
H62.12941.08433.34452.05392.5264

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 121.918 C1 C2 H6 123.499
C2 C1 F3 121.918 C2 C1 H5 123.499
F3 C1 H5 114.583 F4 C2 H6 114.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability