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

using model chemistry: B2PLYP=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-238.883169
Energy at 298.15K-238.886010
HF Energy-238.692133
Nuclear repulsion energy77.114988
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/6-311G*
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 3105 3105 50.96 100.43 0.11 0.20
2 A1 1569 1569 2.26 6.84 0.75 0.86
3 A1 1127 1127 109.99 3.92 0.27 0.42
4 A1 531 531 5.14 2.01 0.71 0.83
5 A2 1304 1304 0.00 11.74 0.75 0.86
6 B1 3182 3182 58.27 46.31 0.75 0.86
7 B1 1207 1207 23.32 2.02 0.75 0.86
8 B2 1509 1509 35.83 5.23 0.75 0.86
9 B2 1113 1113 241.32 3.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7322.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7322.8 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/6-311G*
ABC
1.66143 0.35037 0.30697

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.911 0.000 1.099
H3 0.911 0.000 1.099
F4 0.000 1.106 -0.289
F5 0.000 -1.106 -0.289

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08941.08941.35881.3588
H21.08941.82131.99451.9945
H31.08941.82131.99451.9945
F41.35881.99451.99452.2111
F51.35881.99451.99452.2111

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 113.422 H2 C1 F4 108.610
H2 C1 F5 108.610 H3 C1 F4 108.610
H3 C1 F5 108.610 F4 C1 F5 108.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability