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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-274.659482
Energy at 298.15K-274.662009
HF Energy-274.244767
Nuclear repulsion energy115.239105
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 MP2/3-21G*
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 3260 3101 6.28      
2 A1 1781 1695 188.68      
3 A1 1507 1434 0.69      
4 A1 924 879 47.02      
5 A1 526 500 6.38      
6 A2 751 715 0.00      
7 B1 892 849 115.05      
8 B1 635 604 6.31      
9 B2 3361 3197 0.21      
10 B2 1373 1307 160.84      
11 B2 1003 954 7.58      
12 B2 435 414 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 8223.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7823.3 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 MP2/3-21G*
ABC
0.34417 0.33944 0.17089

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.399
C2 0.000 0.000 0.074
H3 0.000 0.934 1.938
H4 0.000 -0.934 1.938
F5 0.000 1.115 -0.706
F6 0.000 -1.115 -0.706

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32501.07861.07862.38262.3826
C21.32502.08492.08491.36101.3610
H31.07862.08491.86892.65063.3455
H41.07862.08491.86893.34552.6506
F52.38261.36102.65063.34552.2296
F62.38261.36103.34552.65062.2296

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 125.004 C1 C2 F6 125.004
C2 C1 H3 119.967 C2 C1 H4 119.967
H3 C1 H4 120.065 F5 C2 F6 109.992
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability