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

using model chemistry: B2PLYP=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-238.967969
Energy at 298.15K-238.970805
HF Energy-238.737812
Nuclear repulsion energy77.191740
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/Def2TZVPP
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 3090 3090 42.85 111.46 0.09 0.16
2 A1 1554 1554 0.73 3.76 0.73 0.85
3 A1 1122 1122 101.46 4.59 0.22 0.36
4 A1 530 530 4.71 1.56 0.66 0.80
5 A2 1288 1288 0.00 6.72 0.75 0.86
6 B1 3165 3165 36.37 41.98 0.75 0.86
7 B1 1199 1199 18.26 1.43 0.75 0.86
8 B2 1479 1479 17.01 1.90 0.75 0.86
9 B2 1097 1097 249.40 2.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7262.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7262.1 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/Def2TZVPP
ABC
1.65349 0.35216 0.30796

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.504
H2 -0.908 0.000 1.100
H3 0.908 0.000 1.100
F4 0.000 1.103 -0.290
F5 0.000 -1.103 -0.290

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08671.08671.35861.3586
H21.08671.81651.99341.9934
H31.08671.81651.99341.9934
F41.35861.99341.99342.2055
F51.35861.99341.99342.2055

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 113.400 H2 C1 F4 108.705
H2 C1 F5 108.705 H3 C1 F4 108.705
H3 C1 F5 108.705 F4 C1 F5 108.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability