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

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pCVTZ
 hartrees
Energy at 0K-238.877193
Energy at 298.15K 
HF Energy-237.995523
Nuclear repulsion energy77.284837
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 MP4=FULL/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 3079 3079        
2 A1 1555 1555        
3 A1 1130 1130        
4 A1 533 533        
5 A2 1288 1288        
6 B1 3153 3153        
7 B1 1200 1200        
8 B2 1479 1479        
9 B2 1126 1126        

Unscaled Zero Point Vibrational Energy (zpe) 7271.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7271.1 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 MP4=FULL/cc-pCVTZ
ABC
1.65921 0.35283 0.30864

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.102
H3 0.907 0.000 1.102
F4 0.000 1.102 -0.290
F5 0.000 -1.102 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08861.08861.35601.3560
H21.08861.81481.99361.9936
H31.08861.81481.99361.9936
F41.35601.99361.99362.2034
F51.35601.99361.99362.2034

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 112.938 H2 C1 F4 108.787
H2 C1 F5 108.787 H3 C1 F4 108.787
H3 C1 F5 108.787 F4 C1 F5 108.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability