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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-238.504655
Energy at 298.15K-238.507509
HF Energy-237.962481
Nuclear repulsion energy77.196759
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 MP2/6-311G*
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 3137 2981 48.39 95.14 0.11 0.20
2 A1 1588 1509 2.49 6.73 0.75 0.86
3 A1 1145 1088 109.91 3.77 0.25 0.40
4 A1 537 510 5.58 1.95 0.71 0.83
5 A2 1321 1256 0.00 11.43 0.75 0.86
6 B1 3223 3063 51.89 42.55 0.75 0.86
7 B1 1219 1158 24.32 1.94 0.75 0.86
8 B2 1527 1451 38.78 4.99 0.75 0.86
9 B2 1144 1087 235.23 3.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7419.8 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 7051.1 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 MP2/6-311G*
ABC
1.66796 0.35084 0.30756

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.911 0.000 1.098
H3 0.911 0.000 1.098
F4 0.000 1.105 -0.288
F5 0.000 -1.105 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08981.08981.35681.3568
H21.08981.82171.99281.9928
H31.08981.82171.99281.9928
F41.35681.99281.99282.2096
F51.35681.99281.99282.2096

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 113.397 H2 C1 F4 108.587
H2 C1 F5 108.587 H3 C1 F4 108.587
H3 C1 F5 108.587 F4 C1 F5 109.024
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability