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All results from a given calculation for CH2F2 (Methane, difluoro-)

using model chemistry: MP3/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-238.702584
Energy at 298.15K 
HF Energy-238.000307
Nuclear repulsion energy77.655977
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/aug-cc-pCVTZ
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 3120 3120 37.48      
2 A1 1577 1577 0.50      
3 A1 1164 1164 103.22      
4 A1 546 546 5.86      
5 A2 1307 1307 0.00      
6 B1 3194 3194 26.77      
7 B1 1213 1213 18.60      
8 B2 1496 1496 17.57      
9 B2 1162 1162 241.41      

Unscaled Zero Point Vibrational Energy (zpe) 7389.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7389.0 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/aug-cc-pCVTZ
ABC
1.66055 0.35780 0.31247

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/aug-cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.907 0.000 1.100
H3 0.907 0.000 1.100
F4 0.000 1.094 -0.289
F5 0.000 -1.094 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08701.08701.34971.3497
H21.08701.81401.98761.9876
H31.08701.81401.98761.9876
F41.34971.98761.98762.1875
F51.34971.98761.98762.1875

picture of Methane, difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.109 H2 C1 F4 108.840
H2 C1 F5 108.840 H3 C1 F4 108.840
H3 C1 F5 108.840 F4 C1 F5 108.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability