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

using model chemistry: MP2=FULL/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=FULL/6-31G**
 hartrees
Energy at 0K-238.389740
Energy at 298.15K-238.392587
HF Energy-237.898602
Nuclear repulsion energy76.922452
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/6-31G**
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 3162 2955 47.63 93.67 0.11 0.20
2 A1 1615 1509 5.70 8.11 0.74 0.85
3 A1 1152 1076 97.82 4.65 0.20 0.33
4 A1 525 491 5.32 1.70 0.72 0.84
5 A2 1311 1225 0.00 12.72 0.75 0.86
6 B1 3248 3035 61.02 42.44 0.75 0.86
7 B1 1221 1141 22.12 2.32 0.75 0.86
8 B2 1531 1430 47.40 4.84 0.75 0.86
9 B2 1167 1090 201.95 3.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7465.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6975.9 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/6-31G**
ABC
1.65512 0.34839 0.30498

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.904 0.000 1.105
H3 0.904 0.000 1.105
F4 0.000 1.109 -0.290
F5 0.000 -1.109 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08711.08711.36291.3629
H21.08711.80901.99871.9987
H31.08711.80901.99871.9987
F41.36291.99871.99872.2181
F51.36291.99871.99872.2181

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 112.610 H2 C1 F4 108.810
H2 C1 F5 108.810 H3 C1 F4 108.810
H3 C1 F5 108.810 F4 C1 F5 108.930
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability