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

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

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/6-311G**
 hartrees
Energy at 0K-276.498337
Energy at 298.15K-276.500751
Nuclear repulsion energy113.499503
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/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 A1 3277 3127 10.53      
2 A1 1794 1712 44.98      
3 A1 1304 1244 34.03      
4 A1 1034 987 65.35      
5 A1 236 226 2.75      
6 A2 863 823 0.00      
7 A2 507 483 0.00      
8 B1 800 764 35.01      
9 B2 3252 3103 1.52      
10 B2 1417 1352 36.73      
11 B2 1167 1113 107.28      
12 B2 780 745 31.47      

Unscaled Zero Point Vibrational Energy (zpe) 8215.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 7838.2 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/6-311G**
ABC
0.70918 0.19465 0.15273

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.665 0.578
C2 0.000 -0.665 0.578
F3 0.000 1.385 -0.551
F4 0.000 -1.385 -0.551
H5 0.000 1.248 1.490
H6 0.000 -1.248 1.490

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33071.33852.34021.08282.1200
C21.33072.34021.33852.12001.0828
F31.33852.34022.76912.04603.3316
F42.34021.33852.76913.33162.0460
H51.08282.12002.04603.33162.4965
H62.12001.08283.33162.04602.4965

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 122.502 C1 C2 H6 122.571
C2 C1 F3 122.502 C2 C1 H5 122.571
F3 C1 H5 114.927 F4 C2 H6 114.927
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability