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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-234.712831
Energy at 298.15K-234.715586
HF Energy-234.626200
Nuclear repulsion energy74.933702
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/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3277 2913 19.42 34.72 0.15 0.26
2 A1 1708 1518 2.68 13.64 0.73 0.84
3 A1 1203 1070 16.16 3.94 0.22 0.36
4 A1 505 449 5.29 1.52 0.73 0.84
5 A2 1344 1195 0.00 11.66 0.75 0.86
6 B1 3378 3003 22.69 27.52 0.75 0.86
7 B1 1178 1047 19.41 1.80 0.75 0.86
8 B2 1590 1413 37.76 2.48 0.75 0.86
9 B2 1286 1143 19.52 4.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7733.8 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 6874.6 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=FULL/STO-3G
ABC
1.55460 0.33248 0.28978

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.511
H2 -0.915 0.000 1.170
H3 0.915 0.000 1.170
F4 0.000 1.136 -0.300
F5 0.000 -1.136 -0.300

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.12761.12761.39581.3958
H21.12761.82952.07112.0711
H31.12761.82952.07112.0711
F41.39582.07112.07112.2716
F51.39582.07112.07112.2716

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 108.436 H2 C1 F4 109.868
H2 C1 F5 109.868 H3 C1 F4 109.868
H3 C1 F5 109.868 F4 C1 F5 108.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability