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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-276.111541
Energy at 298.15K-276.113867
HF Energy-275.704673
Nuclear repulsion energy112.740802
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/SDD
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 3210 3098 4.25      
2 A1 1704 1645 202.19      
3 A1 1449 1399 0.89      
4 A1 828 799 59.35      
5 A1 476 459 8.57      
6 A2 723 698 0.00      
7 B1 851 822 106.43      
8 B1 542 524 4.32      
9 B2 3339 3223 0.02      
10 B2 1221 1178 192.13      
11 B2 937 904 39.56      
12 B2 407 393 1.15      

Unscaled Zero Point Vibrational Energy (zpe) 7843.7 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7571.5 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/SDD
ABC
0.33097 0.32313 0.16350

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.433
C2 0.000 0.000 0.087
H3 0.000 0.944 1.974
H4 0.000 -0.944 1.974
F5 0.000 1.137 -0.726
F6 0.000 -1.137 -0.726

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.34671.08791.08792.44042.4404
C21.34672.11022.11021.39771.3977
H31.08792.11021.88832.70673.4089
H41.08792.11021.88833.40892.7067
F52.44041.39772.70673.40892.2744
F62.44041.39773.40892.70672.2744

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 125.548 C1 C2 F6 125.548
C2 C1 H3 119.790 C2 C1 H4 119.790
H3 C1 H4 120.420 F5 C2 F6 108.905
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability