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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-276.352161
Energy at 298.15K-276.354680
HF Energy-275.738398
Nuclear repulsion energy117.356474
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=FULL/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 3274 3072 5.48      
2 A1 1853 1739 229.61      
3 A1 1453 1363 2.24      
4 A1 965 905 72.59      
5 A1 549 515 5.54      
6 A2 747 701 0.00      
7 B1 820 770 82.68      
8 B1 625 586 5.33      
9 B2 3375 3167 0.07      
10 B2 1404 1318 219.05      
11 B2 997 935 12.11      
12 B2 441 414 1.09      

Unscaled Zero Point Vibrational Energy (zpe) 8251.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 7742.3 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 MP3=FULL/6-31G*
ABC
0.36241 0.34728 0.17734

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.372
C2 0.000 0.000 0.050
H3 0.000 0.935 1.901
H4 0.000 -0.935 1.901
F5 0.000 1.090 -0.686
F6 0.000 -1.090 -0.686

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6
C11.32201.07411.07412.32902.3290
C21.32202.07362.07361.31531.3153
H31.07412.07361.86962.59163.2852
H41.07412.07361.86963.28522.5916
F52.32901.31532.59163.28522.1802
F62.32901.31533.28522.59162.1802

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 124.028 C1 C2 F6 124.028
C2 C1 H3 119.501 C2 C1 H4 119.501
H3 C1 H4 120.999 F5 C2 F6 111.944
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability