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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-276.672661
Energy at 298.15K-276.675243
HF Energy-275.850209
Nuclear repulsion energy118.248947
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/cc-pVTZ
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 3236 3022 6.41      
2 A1 1830 1709 277.01      
3 A1 1441 1346 3.55      
4 A1 966 902 74.48      
5 A1 566 528 5.27      
6 A2 741 692 0.00      
7 B1 856 799 71.48      
8 B1 649 606 0.67      
9 B2 3342 3120 0.27      
10 B2 1388 1296 223.85      
11 B2 989 923 15.08      
12 B2 447 417 1.01      

Unscaled Zero Point Vibrational Energy (zpe) 8225.4 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 7680.1 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/cc-pVTZ
ABC
0.36968 0.35099 0.18005

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.379
C2 0.000 0.000 0.062
H3 0.000 0.936 1.909
H4 0.000 -0.936 1.909
F5 0.000 1.074 -0.693
F6 0.000 -1.074 -0.693

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.31661.07531.07532.33372.3337
C21.31662.07002.07001.31301.3130
H31.07532.07001.87122.60543.2875
H41.07532.07001.87123.28752.6054
F52.33371.31302.60543.28752.1482
F62.33371.31303.28752.60542.1482

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 125.110 C1 C2 F6 125.110
C2 C1 H3 119.525 C2 C1 H4 119.525
H3 C1 H4 120.950 F5 C2 F6 109.780
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability