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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-238.369654
Energy at 298.15K 
HF Energy-237.895123
Nuclear repulsion energy77.024782
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 MP3/6-31G*
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 3142 2949 40.51      
2 A1 1611 1512 4.47      
3 A1 1167 1096 103.07      
4 A1 531 498 5.97      
5 A2 1313 1232 0.00      
6 B1 3216 3018 56.95      
7 B1 1221 1146 22.07      
8 B2 1529 1435 47.46      
9 B2 1188 1115 198.32      

Unscaled Zero Point Vibrational Energy (zpe) 7459.2 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7001.2 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 MP3/6-31G*
ABC
1.64794 0.35054 0.30654

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.503
H2 -0.908 0.000 1.108
H3 0.908 0.000 1.108
F4 0.000 1.105 -0.291
F5 0.000 -1.105 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09171.09171.36051.3605
H21.09171.81682.00092.0009
H31.09171.81682.00092.0009
F41.36052.00092.00092.2108
F51.36052.00092.00092.2108

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 112.627 H2 C1 F4 108.866
H2 C1 F5 108.866 H3 C1 F4 108.866
H3 C1 F5 108.866 F4 C1 F5 108.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability