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

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 C2H 1Ag
Energy calculated at QCISD/STO-3G
 hartrees
Energy at 0K-272.182346
Energy at 298.15K-272.184348
HF Energy-271.979604
Nuclear repulsion energy107.284707
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 Ag 3384 3384 0.00      
2 Ag 1806 1806 0.00      
3 Ag 1364 1364 0.00      
4 Ag 1187 1187 0.00      
5 Ag 537 537 0.00      
6 Au 981 981 13.19      
7 Au 309 309 1.86      
8 Bg 749 749 0.00      
9 Bu 3374 3374 8.62      
10 Bu 1395 1395 26.03      
11 Bu 1229 1229 14.78      
12 Bu 303 303 4.13      

Unscaled Zero Point Vibrational Energy (zpe) 8308.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8308.8 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
1.87411 0.12361 0.11596

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.334 0.597 0.000
C2 0.334 -0.597 0.000
F3 0.334 1.813 0.000
F4 -0.334 -1.813 0.000
H5 -1.446 0.652 0.000
H6 1.446 -0.652 0.000

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.36851.38622.41001.11402.1745
C21.36852.41001.38622.17451.1140
F31.38622.41003.68602.12482.7040
F42.41001.38623.68602.70402.1248
H51.11402.17452.12482.70403.1727
H62.17451.11402.70402.12483.1727

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 122.061 C1 C2 H6 121.970
C2 C1 F3 122.061 C2 C1 H5 121.970
F3 C1 H5 115.968 F4 C2 H6 115.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability