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

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-54.627181
Energy at 298.15K-54.629912
HF Energy-54.304788
Nuclear repulsion energy43.100724
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 MP2/CEP-121G
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 3086 3012 34.44 96.72 0.11 0.19
2 A1 1530 1493 1.11 7.20 0.73 0.84
3 A1 996 972 87.36 8.96 0.13 0.24
4 A1 452 441 8.52 3.20 0.67 0.80
5 A2 1217 1188 0.00 13.88 0.75 0.86
6 B1 3214 3137 26.98 33.95 0.75 0.86
7 B1 1129 1102 18.25 3.99 0.75 0.86
8 B2 1442 1408 25.46 5.77 0.75 0.86
9 B2 987 963 219.05 6.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7026.1 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6857.5 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 MP2/CEP-121G
ABC
1.51064 0.31727 0.27726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.542
H2 -0.931 0.000 1.116
H3 0.931 0.000 1.116
F4 0.000 1.163 -0.305
F5 0.000 -1.163 -0.305

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09361.09361.43861.4386
H21.09361.86132.05872.0587
H31.09361.86132.05872.0587
F41.43862.05872.05872.3259
F51.43862.05872.05872.3259

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 116.641 H2 C1 F4 108.007
H2 C1 F5 108.007 H3 C1 F4 108.007
H3 C1 F5 108.007 F4 C1 F5 107.878
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability