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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-238.422326
Energy at 298.15K-238.425178
HF Energy-237.910655
Nuclear repulsion energy76.935523
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/cc-pVDZ
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 3118 2970 51.96 111.40 0.10 0.19
2 A1 1553 1479 4.84 7.49 0.73 0.84
3 A1 1141 1087 107.19 3.80 0.27 0.42
4 A1 535 510 5.37 1.82 0.71 0.83
5 A2 1293 1232 0.00 10.55 0.75 0.86
6 B1 3200 3048 62.86 50.50 0.75 0.86
7 B1 1198 1141 25.33 1.84 0.75 0.86
8 B2 1496 1425 39.95 3.55 0.75 0.86
9 B2 1154 1099 223.91 3.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7344.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6995.6 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/cc-pVDZ
ABC
1.64789 0.34946 0.30598

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.915 0.000 1.112
H3 0.915 0.000 1.112
F4 0.000 1.107 -0.290
F5 0.000 -1.107 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.10121.10121.35991.3599
H21.10121.83012.00742.0074
H31.10121.83012.00742.0074
F41.35992.00742.00742.2137
F51.35992.00742.00742.2137

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 112.396 H2 C1 F4 108.855
H2 C1 F5 108.855 H3 C1 F4 108.855
H3 C1 F5 108.855 F4 C1 F5 108.969
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability