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

using model chemistry: MP4/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-238.703352
Energy at 298.15K 
HF Energy-237.994674
Nuclear repulsion energy77.172817
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/cc-pV(T+d)Z
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 3075 3075        
2 A1 1552 1552        
3 A1 1128 1128        
4 A1 531 531        
5 A2 1286 1286        
6 B1 3151 3151        
7 B1 1198 1198        
8 B2 1477 1477        
9 B2 1126 1126        

Unscaled Zero Point Vibrational Energy (zpe) 7261.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7261.9 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/cc-pV(T+d)Z
ABC
1.65490 0.35188 0.30783

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.909 0.000 1.103
H3 0.909 0.000 1.103
F4 0.000 1.103 -0.290
F5 0.000 -1.103 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08981.08981.35791.3579
H21.08981.81791.99591.9959
H31.08981.81791.99591.9959
F41.35791.99591.99592.2063
F51.35791.99591.99592.2063

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 113.034 H2 C1 F4 108.765
H2 C1 F5 108.765 H3 C1 F4 108.765
H3 C1 F5 108.765 F4 C1 F5 108.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability