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All results from a given calculation for CH2CF2 (Ethene, 1,1-difluoro-)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-276.348385
Energy at 298.15K-276.350876
HF Energy-275.737644
Nuclear repulsion energy116.974190
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 CCSD/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 3242 3062 4.15      
2 A1 1833 1731 224.67      
3 A1 1442 1362 2.28      
4 A1 951 898 71.01      
5 A1 543 512 5.33      
6 A2 737 696 0.00      
7 B1 814 769 77.90      
8 B1 609 575 5.92      
9 B2 3343 3157 0.00      
10 B2 1387 1310 214.42      
11 B2 989 934 12.84      
12 B2 437 413 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 8163.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7708.7 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 CCSD/6-31G*
ABC
0.35988 0.34516 0.17618

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.377
C2 0.000 0.000 0.050
H3 0.000 0.936 1.907
H4 0.000 -0.936 1.907
F5 0.000 1.093 -0.688
F6 0.000 -1.093 -0.688

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32721.07591.07592.33672.3367
C21.32722.07992.07991.31901.3190
H31.07592.07991.87272.59993.2946
H41.07592.07991.87273.29462.5999
F52.33671.31902.59993.29462.1864
F62.33671.31903.29462.59992.1864

picture of Ethene, 1,1-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F5 124.023 C1 C2 F6 124.023
C2 C1 H3 119.509 C2 C1 H4 119.509
H3 C1 H4 120.983 F5 C2 F6 111.954
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability