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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-237.431871
Energy at 298.15K-237.434686
HF Energy-237.322501
Nuclear repulsion energy75.374732
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/3-21G
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 3101 2952 44.14 91.88 0.12 0.21
2 A1 1626 1548 3.78 13.70 0.75 0.85
3 A1 1090 1038 71.61 5.62 0.20 0.33
4 A1 497 473 7.10 2.34 0.73 0.85
5 A2 1294 1232 0.00 18.82 0.75 0.86
6 B1 3155 3003 77.14 47.88 0.75 0.86
7 B1 1182 1125 17.47 3.68 0.75 0.86
8 B2 1531 1458 39.16 7.19 0.75 0.86
9 B2 1141 1086 132.47 3.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7307.9 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 6957.1 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/3-21G
ABC
1.61584 0.33172 0.29067

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.509
H2 -0.899 0.000 1.125
H3 0.899 0.000 1.125
F4 0.000 1.138 -0.295
F5 0.000 -1.138 -0.295

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08971.08971.39301.3930
H21.08971.79762.02922.0292
H31.08971.79762.02922.0292
F41.39302.02922.02922.2756
F51.39302.02922.02922.2756

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 111.143 H2 C1 F4 109.035
H2 C1 F5 109.035 H3 C1 F4 109.035
H3 C1 F5 109.035 F4 C1 F5 109.538
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability