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

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-238.609475
Energy at 298.15K 
HF Energy-237.995963
Nuclear repulsion energy78.175583
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 CID/cc-pVTZ
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 3188 2954 44.19      
2 A1 1619 1500 1.62      
3 A1 1202 1114 113.79      
4 A1 564 522 6.07      
5 A2 1350 1251 0.00      
6 B1 3261 3022 40.16      
7 B1 1251 1159 23.42      
8 B2 1547 1433 26.45      
9 B2 1209 1120 241.63      

Unscaled Zero Point Vibrational Energy (zpe) 7595.1 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 7036.8 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 CID/cc-pVTZ
ABC
1.68900 0.36201 0.31636

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.496
H2 -0.899 0.000 1.095
H3 0.899 0.000 1.095
F4 0.000 1.087 -0.287
F5 0.000 -1.087 -0.287

Atom - Atom Distances (Å)
  C1 H2 H3 F4 F5
C11.08091.08091.33981.3398
H21.08091.79891.97531.9753
H31.08091.79891.97531.9753
F41.33981.97531.97532.1750
F51.33981.97531.97532.1750

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 112.636 H2 C1 F4 108.903
H2 C1 F5 108.903 H3 C1 F4 108.903
H3 C1 F5 108.903 F4 C1 F5 108.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability