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

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pVTZ
 hartrees
Energy at 0K-238.950152
Energy at 298.15K-238.952996
HF Energy-238.723416
Nuclear repulsion energy77.260366
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 B2PLYP=FULL/cc-pVTZ
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 3088 2952 45.07 112.61 0.09 0.16
2 A1 1559 1490 0.85 4.37 0.71 0.83
3 A1 1128 1078 99.73 3.86 0.25 0.40
4 A1 532 508 4.63 1.57 0.67 0.80
5 A2 1292 1234 0.00 6.84 0.75 0.86
6 B1 3159 3019 41.58 43.25 0.75 0.86
7 B1 1201 1148 19.01 1.53 0.75 0.86
8 B2 1482 1417 17.74 2.18 0.75 0.86
9 B2 1108 1059 237.22 2.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7274.2 cm-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 6952.7 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 B2PLYP=FULL/cc-pVTZ
ABC
1.65962 0.35249 0.30837

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.502
H2 -0.907 0.000 1.100
H3 0.907 0.000 1.100
F4 0.000 1.102 -0.290
F5 0.000 -1.102 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08671.08671.35691.3569
H21.08671.81381.99231.9923
H31.08671.81381.99231.9923
F41.35691.99231.99232.2046
F51.35691.99231.99232.2046

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 113.142 H2 C1 F4 108.739
H2 C1 F5 108.739 H3 C1 F4 108.739
H3 C1 F5 108.739 F4 C1 F5 108.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability