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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-276.556501
Energy at 298.15K-276.559035
HF Energy-275.811180
Nuclear repulsion energy117.668454
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/6-311G*
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 3248 3077 6.60      
2 A1 1794 1699 279.48      
3 A1 1439 1363 2.50      
4 A1 949 899 72.18      
5 A1 559 529 5.43      
6 A2 738 699 0.00      
7 B1 797 755 94.18      
8 B1 648 614 1.93      
9 B2 3363 3185 0.38      
10 B2 1358 1286 247.70      
11 B2 989 936 16.13      
12 B2 442 419 1.16      

Unscaled Zero Point Vibrational Energy (zpe) 8161.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7729.9 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/6-311G*
ABC
0.36535 0.34801 0.17823

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.385
C2 0.000 0.000 0.061
H3 0.000 0.938 1.918
H4 0.000 -0.938 1.918
F5 0.000 1.081 -0.695
F6 0.000 -1.081 -0.695

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32431.07861.07862.34452.3445
C21.32432.08052.08051.31901.3190
H31.07862.08051.87572.61743.3022
H41.07862.08051.87573.30222.6174
F52.34451.31902.61743.30222.1612
F62.34451.31903.30222.61742.1612

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 124.990 C1 C2 F6 124.990
C2 C1 H3 119.604 C2 C1 H4 119.604
H3 C1 H4 120.791 F5 C2 F6 110.020
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability