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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-276.489839
Energy at 298.15K-276.492152
HF Energy-275.798240
Nuclear repulsion energy111.096906
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3276 3129 0.00      
2 Ag 1797 1716 0.00      
3 Ag 1321 1262 0.00      
4 Ag 1186 1132 0.00      
5 Ag 563 538 0.00      
6 Au 932 890 64.85      
7 Au 346 331 6.91      
8 Bg 828 791 0.00      
9 Bu 3268 3121 11.69      
10 Bu 1323 1264 41.29      
11 Bu 1216 1161 259.42      
12 Bu 321 306 15.22      

Unscaled Zero Point Vibrational Energy (zpe) 8188.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7820.4 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/6-311G**
ABC
1.91835 0.13418 0.12541

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.333 0.574 0.000
C2 0.333 -0.574 0.000
F3 0.333 1.738 0.000
F4 -0.333 -1.738 0.000
H5 -1.412 0.663 0.000
H6 1.412 -0.663 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32761.34022.31211.08272.1387
C21.32762.31211.34022.13871.0827
F31.34022.31213.53862.04892.6320
F42.31211.34023.53862.63202.0489
H51.08272.13872.04892.63203.1193
H62.13871.08272.63202.04893.1193

picture of Ethene, 1,2-difluoro-, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.150 C1 C2 H6 124.773
C2 C1 F3 120.150 C2 C1 H5 124.773
F3 C1 H5 115.076 F4 C2 H6 115.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability