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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-238.734166
Energy at 298.15K-238.737019
HF Energy-237.991160
Nuclear repulsion energy77.537296
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=FULL/6-311+G(3df,2p)
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 3134 2955 38.31 103.34 0.07 0.13
2 A1 1572 1482 0.24 3.35 0.75 0.86
3 A1 1143 1077 98.63 6.34 0.13 0.23
4 A1 537 506 5.05 1.23 0.59 0.74
5 A2 1309 1234 0.00 4.23 0.75 0.86
6 B1 3218 3034 24.65 38.09 0.75 0.86
7 B1 1216 1147 15.98 0.75 0.75 0.86
8 B2 1490 1404 12.59 0.69 0.75 0.86
9 B2 1123 1059 253.37 2.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7370.3 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 6948.0 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=FULL/6-311+G(3df,2p)
ABC
1.66734 0.35547 0.31093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.500
H2 -0.907 0.000 1.097
H3 0.907 0.000 1.097
F4 0.000 1.097 -0.289
F5 0.000 -1.097 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08561.08561.35181.3518
H21.08561.81431.98671.9867
H31.08561.81431.98671.9867
F41.35181.98671.98672.1949
F51.35181.98671.98672.1949

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 113.364 H2 C1 F4 108.704
H2 C1 F5 108.704 H3 C1 F4 108.704
H3 C1 F5 108.704 F4 C1 F5 108.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability