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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-276.354935
Energy at 298.15K-276.357460
HF Energy-275.742088
Nuclear repulsion energy117.323644
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 MP3/6-31+G**
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 3311 3081 4.51      
2 A1 1854 1725 226.21      
3 A1 1463 1361 4.32      
4 A1 963 896 71.19      
5 A1 547 509 5.47      
6 A2 748 696 0.00      
7 B1 815 759 72.08      
8 B1 618 576 6.61      
9 B2 3422 3184 0.00      
10 B2 1402 1305 215.54      
11 B2 996 927 13.36      
12 B2 439 408 1.35      

Unscaled Zero Point Vibrational Energy (zpe) 8288.8 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7712.7 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 MP3/6-31+G**
ABC
0.36177 0.34722 0.17717

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.373
C2 0.000 0.000 0.052
H3 0.000 0.933 1.899
H4 0.000 -0.933 1.899
F5 0.000 1.090 -0.686
F6 0.000 -1.090 -0.686

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32111.07151.07152.33002.3300
C21.32112.06982.06981.31651.3165
H31.07152.06981.86682.59033.2832
H41.07152.06981.86683.28322.5903
F52.33001.31652.59033.28322.1801
F62.33001.31653.28322.59032.1801

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 124.106 C1 C2 F6 124.106
C2 C1 H3 119.412 C2 C1 H4 119.412
H3 C1 H4 121.175 F5 C2 F6 111.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability