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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-276.329422
Energy at 298.15K-276.331907
HF Energy-275.737575
Nuclear repulsion energy116.932245
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*
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 3278 3091 7.06      
2 A1 1815 1711 233.76      
3 A1 1447 1364 2.40      
4 A1 948 894 64.88      
5 A1 542 511 5.14      
6 A2 739 696 0.00      
7 B1 789 744 84.63      
8 B1 620 585 6.76      
9 B2 3388 3195 0.50      
10 B2 1372 1294 221.20      
11 B2 985 929 13.33      
12 B2 436 412 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 8178.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7712.5 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 MP2/6-31G*
ABC
0.35934 0.34501 0.17602

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.379
C2 0.000 0.000 0.050
H3 0.000 0.937 1.907
H4 0.000 -0.937 1.907
F5 0.000 1.093 -0.688
F6 0.000 -1.093 -0.688

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32851.07571.07572.33862.3386
C21.32852.07972.07971.31961.3196
H31.07572.07971.87452.60003.2953
H41.07572.07971.87453.29532.6000
F52.33861.31962.60003.29532.1867
F62.33861.31963.29532.60002.1867

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 124.047 C1 C2 F6 124.047
C2 C1 H3 119.397 C2 C1 H4 119.397
H3 C1 H4 121.206 F5 C2 F6 111.905
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability