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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G*
 hartrees
Energy at 0K-238.775342
Energy at 298.15K-238.778176
HF Energy-238.619996
Nuclear repulsion energy76.967431
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/6-31G*
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 3110 2950 48.04 97.85 0.12 0.21
2 A1 1594 1512 4.58 8.82 0.74 0.85
3 A1 1140 1081 98.43 4.80 0.21 0.35
4 A1 522 495 4.71 1.77 0.73 0.84
5 A2 1295 1228 0.00 13.94 0.75 0.86
6 B1 3181 3017 66.75 45.97 0.75 0.86
7 B1 1210 1148 20.77 2.56 0.75 0.86
8 B2 1518 1440 47.23 5.66 0.75 0.86
9 B2 1145 1086 206.62 3.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7357.3 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6977.7 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/6-31G*
ABC
1.65505 0.34907 0.30564

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.501
H2 -0.908 0.000 1.107
H3 0.908 0.000 1.107
F4 0.000 1.108 -0.290
F5 0.000 -1.108 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09191.09191.36101.3610
H21.09191.81582.00092.0009
H31.09191.81582.00092.0009
F41.36102.00092.00092.2156
F51.36102.00092.00092.2156

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 112.505 H2 C1 F4 108.826
H2 C1 F5 108.826 H3 C1 F4 108.826
H3 C1 F5 108.826 F4 C1 F5 108.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability