return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/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 CCD/STO-3G
 hartrees
Energy at 0K-272.179398
Energy at 298.15K-272.181533
Nuclear repulsion energy109.583461
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 CCD/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 3397 3397 1.41      
2 A1 1783 1783 2.56      
3 A1 1311 1311 3.41      
4 A1 1049 1049 3.96      
5 A1 220 220 0.83      
6 A2 905 905 0.00      
7 A2 461 461 0.00      
8 B1 771 771 4.65      
9 B2 3380 3380 1.32      
10 B2 1556 1556 17.33      
11 B2 1189 1189 1.27      
12 B2 747 747 9.55      

Unscaled Zero Point Vibrational Energy (zpe) 8384.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8384.1 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 CCD/STO-3G
ABC
0.67404 0.17846 0.14110

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.452 -0.565
F4 0.000 -1.452 -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
C11.36931.38562.42801.11312.1587
C21.36932.42801.38562.15871.1131
F31.38562.42802.90322.12303.4293
F42.42801.38562.90323.42932.1230
H51.11312.15872.12303.42932.4983
H62.15871.11313.42932.12302.4983

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 123.609 C1 C2 H6 120.474
C2 C1 F3 123.609 C2 C1 H5 120.474
F3 C1 H5 115.917 F4 C2 H6 115.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability