return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-238.364048
Energy at 298.15K-238.366887
HF Energy-237.894663
Nuclear repulsion energy76.754662
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 MP2/6-31G*
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 3148 2968 43.33 93.06 0.12 0.21
2 A1 1613 1521 4.85 8.49 0.74 0.85
3 A1 1147 1081 98.61 4.79 0.20 0.33
4 A1 522 492 5.31 1.73 0.72 0.84
5 A2 1305 1231 0.00 13.44 0.75 0.86
6 B1 3231 3047 58.14 42.34 0.75 0.86
7 B1 1219 1149 20.65 2.51 0.75 0.86
8 B2 1525 1438 46.08 5.44 0.75 0.86
9 B2 1158 1092 204.12 3.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7433.4 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 7009.7 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 MP2/6-31G*
ABC
1.64407 0.34726 0.30392

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.909 0.000 1.107
H3 0.909 0.000 1.107
F4 0.000 1.111 -0.291
F5 0.000 -1.111 -0.291

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09101.09101.36591.3659
H21.09101.81782.00382.0038
H31.09101.81782.00382.0038
F41.36592.00382.00382.2215
F51.36592.00382.00382.2215

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 112.837 H2 C1 F4 108.779
H2 C1 F5 108.779 H3 C1 F4 108.779
H3 C1 F5 108.779 F4 C1 F5 108.819
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability