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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-238.782415
Energy at 298.15K-238.785253
HF Energy-238.623168
Nuclear repulsion energy76.986036
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 3100 3100 49.33 99.02 0.11 0.20
2 A1 1583 1583 4.24 8.47 0.74 0.85
3 A1 1141 1141 98.36 4.70 0.22 0.35
4 A1 523 523 4.72 1.75 0.72 0.84
5 A2 1291 1291 0.00 13.35 0.75 0.86
6 B1 3173 3173 65.18 46.02 0.75 0.86
7 B1 1207 1207 20.87 2.42 0.75 0.86
8 B2 1512 1512 43.55 5.13 0.75 0.86
9 B2 1146 1146 206.18 3.33 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7337.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7337.8 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/6-31G**
ABC
1.65551 0.34927 0.30577

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 -0.907 0.000 1.108
H3 0.907 0.000 1.108
F4 0.000 1.108 -0.290
F5 0.000 -1.108 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.09141.09141.36071.3607
H21.09141.81382.00062.0006
H31.09141.81382.00062.0006
F41.36072.00062.00062.2150
F51.36072.00062.00062.2150

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 112.400 H2 C1 F4 108.855
H2 C1 F5 108.855 H3 C1 F4 108.855
H3 C1 F5 108.855 F4 C1 F5 108.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability