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

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-238.205325
Energy at 298.15K-238.208041
HF Energy-237.883356
Nuclear repulsion energy73.498246
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/SDD
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 3146 3037 46.76 97.41 0.11 0.19
2 A1 1533 1480 0.52 7.03 0.72 0.84
3 A1 992 957 84.26 8.74 0.14 0.24
4 A1 452 436 9.07 3.08 0.66 0.80
5 A2 1211 1169 0.00 13.28 0.75 0.86
6 B1 3264 3150 28.44 32.54 0.75 0.86
7 B1 1126 1087 17.61 4.49 0.75 0.86
8 B2 1442 1392 19.28 3.55 0.75 0.86
9 B2 990 956 208.82 5.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7077.6 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 6832.0 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/SDD
ABC
1.51126 0.31720 0.27719

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.541
H2 -0.930 0.000 1.119
H3 0.930 0.000 1.119
F4 0.000 1.163 -0.305
F5 0.000 -1.163 -0.305

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09431.09431.43831.4383
H21.09431.85922.05992.0599
H31.09431.85922.05992.0599
F41.43832.05992.05992.3262
F51.43832.05992.05992.3262

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 116.312 H2 C1 F4 108.080
H2 C1 F5 108.080 H3 C1 F4 108.080
H3 C1 F5 108.080 F4 C1 F5 107.938
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability