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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-276.343911
Energy at 298.15K-276.346408
HF Energy-275.737843
Nuclear repulsion energy117.059412
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=FULL/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 3279 3090 7.14      
2 A1 1818 1713 235.17      
3 A1 1449 1365 2.36      
4 A1 950 895 64.89      
5 A1 544 512 5.12      
6 A2 741 698 0.00      
7 B1 796 750 85.76      
8 B1 627 591 5.91      
9 B2 3389 3193 0.51      
10 B2 1375 1296 221.52      
11 B2 987 930 13.27      
12 B2 438 412 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 8196.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 7722.7 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=FULL/6-31G*
ABC
0.36006 0.34585 0.17641

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 0.937 1.905
H4 0.000 -0.937 1.905
F5 0.000 1.092 -0.688
F6 0.000 -1.092 -0.688

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32681.07541.07542.33592.3359
C21.32682.07792.07791.31831.3183
H31.07542.07791.87392.59733.2924
H41.07542.07791.87393.29242.5973
F52.33591.31832.59733.29242.1848
F62.33591.31833.29242.59732.1848

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 124.040 C1 C2 F6 124.040
C2 C1 H3 119.399 C2 C1 H4 119.399
H3 C1 H4 121.203 F5 C2 F6 111.921
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability