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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-276.508192
Energy at 298.15K-276.510747
HF Energy-275.760369
Nuclear repulsion energy118.198231
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 MP2/6-31G(2df,p)
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 3271 3090 9.21      
2 A1 1807 1707 248.74      
3 A1 1423 1344 1.21      
4 A1 964 911 57.96      
5 A1 563 532 4.79      
6 A2 742 701 0.00      
7 B1 813 768 72.97      
8 B1 668 631 1.55      
9 B2 3388 3200 1.68      
10 B2 1383 1306 207.70      
11 B2 979 925 10.69      
12 B2 439 415 1.27      

Unscaled Zero Point Vibrational Energy (zpe) 8219.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 7763.7 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 MP2/6-31G(2df,p)
ABC
0.36988 0.35010 0.17986

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.372
C2 0.000 0.000 0.048
H3 0.000 0.936 1.896
H4 0.000 -0.936 1.896
F5 0.000 1.079 -0.684
F6 0.000 -1.079 -0.684

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32441.07261.07262.32232.3223
C21.32442.07152.07151.30401.3040
H31.07262.07151.87242.58383.2737
H41.07262.07151.87243.27372.5838
F52.32231.30402.58383.27372.1583
F62.32231.30403.27372.58382.1583

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 124.149 C1 C2 F6 124.149
C2 C1 H3 119.210 C2 C1 H4 119.210
H3 C1 H4 121.579 F5 C2 F6 111.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability