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

using model chemistry: MP2=FULL/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=FULL/3-21G
 hartrees
Energy at 0K-274.666483
Energy at 298.15K-274.669018
HF Energy-274.244802
Nuclear repulsion energy115.253320
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/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 3113 6.34      
2 A1 1782 1701 188.74      
3 A1 1507 1439 0.68      
4 A1 924 882 47.01      
5 A1 526 502 6.38      
6 A2 751 717 0.00      
7 B1 893 852 115.07      
8 B1 635 606 6.30      
9 B2 3361 3209 0.21      
10 B2 1374 1312 160.90      
11 B2 1003 958 7.52      
12 B2 435 415 1.98      

Unscaled Zero Point Vibrational Energy (zpe) 8225.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 7853.6 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/3-21G
ABC
0.34425 0.33952 0.17094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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
C11.32481.07851.07852.38232.3823
C21.32482.08462.08461.36081.3608
H31.07852.08461.86862.65033.3451
H41.07852.08461.86863.34512.6503
F52.38231.36082.65033.34512.2293
F62.38231.36083.34512.65032.2293

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 125.005 C1 C2 F6 125.005
C2 C1 H3 119.970 C2 C1 H4 119.970
H3 C1 H4 120.060 F5 C2 F6 109.990
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability