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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-238.709405
Energy at 298.15K-238.712267
HF Energy-237.995346
Nuclear repulsion energy77.543670
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/cc-pVTZ
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 3139 2980 43.29 105.79 0.08 0.16
2 A1 1584 1504 1.09 4.09 0.72 0.84
3 A1 1151 1093 98.94 3.72 0.23 0.37
4 A1 541 513 4.95 1.50 0.66 0.80
5 A2 1314 1248 0.00 6.32 0.75 0.86
6 B1 3206 3043 36.75 39.56 0.75 0.86
7 B1 1216 1155 19.66 1.41 0.75 0.86
8 B2 1502 1426 19.88 1.90 0.75 0.86
9 B2 1147 1089 232.73 2.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7399.4 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 7025.0 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/cc-pVTZ
ABC
1.67498 0.35477 0.31048

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.499
H2 -0.903 0.000 1.097
H3 0.903 0.000 1.097
F4 0.000 1.099 -0.288
F5 0.000 -1.099 -0.288

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08271.08271.35161.3516
H21.08271.80551.98501.9850
H31.08271.80551.98501.9850
F41.35161.98501.98502.1976
F51.35161.98501.98502.1976

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 112.983 H2 C1 F4 108.754
H2 C1 F5 108.754 H3 C1 F4 108.754
H3 C1 F5 108.754 F4 C1 F5 108.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability