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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-238.391087
Energy at 298.15K 
HF Energy-237.894140
Nuclear repulsion energy76.579257
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 MP4/6-31G*
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 3092 2952        
2 A1 1589 1517        
3 A1 1130 1079        
4 A1 515 492        
5 A2 1285 1227        
6 B1 3167 3024        
7 B1 1204 1149        
8 B2 1502 1434        
9 B2 1145 1093        

Unscaled Zero Point Vibrational Energy (zpe) 7314.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6983.7 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 MP4/6-31G*
ABC
1.63250 0.34604 0.30272

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.506
H2 -0.912 0.000 1.112
H3 0.912 0.000 1.112
F4 0.000 1.113 -0.292
F5 0.000 -1.113 -0.292

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09541.09541.36901.3690
H21.09541.82492.01022.0102
H31.09541.82492.01022.0102
F41.36902.01022.01022.2253
F51.36902.01022.01022.2253

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 112.808 H2 C1 F4 108.806
H2 C1 F5 108.806 H3 C1 F4 108.806
H3 C1 F5 108.806 F4 C1 F5 108.734
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability