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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-276.396218
Energy at 298.15K-276.398617
Nuclear repulsion energy112.821254
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/cc-pVDZ
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 3281 3147 9.70      
2 A1 1807 1733 44.55      
3 A1 1292 1240 30.00      
4 A1 1028 986 65.80      
5 A1 230 221 2.69      
6 A2 862 827 0.00      
7 A2 509 488 0.00      
8 B1 797 765 28.53      
9 B2 3257 3124 0.84      
10 B2 1416 1359 41.55      
11 B2 1162 1115 102.44      
12 B2 774 742 30.07      

Unscaled Zero Point Vibrational Energy (zpe) 8207.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 7873.8 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/cc-pVDZ
ABC
0.70722 0.19107 0.15043

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.669 0.577
C2 0.000 -0.669 0.577
F3 0.000 1.399 -0.552
F4 0.000 -1.399 -0.552
H5 0.000 1.249 1.503
H6 0.000 -1.249 1.503

Atom - Atom Distances (Å)
  C1 C2 F3 F4 H5 H6
C11.33831.34372.35571.09292.1304
C21.33832.35571.34372.13041.0929
F31.34372.35572.79742.05993.3516
F42.35571.34372.79743.35162.0599
H51.09292.13042.05993.35162.4988
H62.13041.09293.35162.05992.4988

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 122.886 C1 C2 H6 122.070
C2 C1 F3 122.886 C2 C1 H5 122.070
F3 C1 H5 115.045 F4 C2 H6 115.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability