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

using model chemistry: QCISD/STO-3G

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/STO-3G
 hartrees
Energy at 0K-272.182074
Energy at 298.15K-272.184198
Nuclear repulsion energy109.555693
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/STO-3G
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 3392 3392 1.64      
2 A1 1785 1785 2.91      
3 A1 1311 1311 3.59      
4 A1 1048 1048 4.34      
5 A1 220 220 0.82      
6 A2 888 888 0.00      
7 A2 456 456 0.00      
8 B1 770 770 4.98      
9 B2 3372 3372 6.26      
10 B2 1552 1552 18.75      
11 B2 1187 1187 4.07      
12 B2 747 747 8.69      

Unscaled Zero Point Vibrational Energy (zpe) 8363.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8363.8 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 QCISD/STO-3G
ABC
0.67430 0.17826 0.14099

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.685 0.589
C2 0.000 -0.685 0.589
F3 0.000 1.453 -0.565
F4 0.000 -1.453 -0.565
H5 0.000 1.249 1.548
H6 0.000 -1.249 1.548

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.36901.38602.42871.11342.1588
C21.36902.42871.38602.15881.1134
F31.38602.42872.90532.12303.4302
F42.42871.38602.90533.43022.1230
H51.11342.15882.12303.43022.4986
H62.15881.11343.43022.12302.4986

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 123.656 C1 C2 H6 120.482
C2 C1 F3 123.656 C2 C1 H5 120.482
F3 C1 H5 115.862 F4 C2 H6 115.862
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability