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

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-276.500375
Energy at 298.15K-276.502903
HF Energy-275.810928
Nuclear repulsion energy117.535841
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 3207 3070 3.90      
2 A1 1807 1730 263.99      
3 A1 1436 1374 2.70      
4 A1 946 906 77.30      
5 A1 556 532 5.57      
6 A2 735 704 0.00      
7 B1 817 782 83.93      
8 B1 632 605 2.26      
9 B2 3312 3171 0.05      
10 B2 1367 1308 236.60      
11 B2 990 948 16.02      
12 B2 440 422 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 8122.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 7776.2 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
0.36479 0.34710 0.17786

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 0.000 1.386
C2 0.000 0.000 0.062
H3 0.000 0.939 1.924
H4 0.000 -0.939 1.924
F5 0.000 1.081 -0.696
F6 0.000 -1.081 -0.696

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32461.08211.08212.34662.3466
C21.32462.08562.08561.32061.3206
H31.08212.08561.87812.62423.3088
H41.08212.08561.87813.30882.6242
F52.34661.32062.62423.30882.1628
F62.34661.32063.30882.62422.1628

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 125.028 C1 C2 F6 125.028
C2 C1 H3 119.797 C2 C1 H4 119.797
H3 C1 H4 120.405 F5 C2 F6 109.944
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability