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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-276.341210
Energy at 298.15K-276.343602
Nuclear repulsion energy113.411034
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/6-31G**
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 3338 3129 10.77      
2 A1 1838 1724 39.14      
3 A1 1322 1239 27.29      
4 A1 1058 992 64.74      
5 A1 232 217 2.72      
6 A2 855 802 0.00      
7 A2 494 463 0.00      
8 B1 808 757 26.97      
9 B2 3313 3106 0.57      
10 B2 1459 1368 32.97      
11 B2 1182 1108 86.06      
12 B2 776 727 29.51      

Unscaled Zero Point Vibrational Energy (zpe) 8337.1 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 7816.9 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/6-31G**
ABC
0.69626 0.19662 0.15332

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.663 0.586
C2 0.000 -0.663 0.586
F3 0.000 1.377 -0.556
F4 0.000 -1.377 -0.556
H5 0.000 1.253 1.489
H6 0.000 -1.253 1.489

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.32671.34692.33811.07812.1185
C21.32672.33811.34692.11851.0781
F31.34692.33812.75332.04853.3314
F42.33811.34692.75333.33142.0485
H51.07812.11852.04853.33142.5067
H62.11851.07813.33142.04852.5067

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 121.981 C1 C2 H6 123.183
C2 C1 F3 121.981 C2 C1 H5 123.183
F3 C1 H5 114.837 F4 C2 H6 114.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability