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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: CCD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-311+G(3df,2p)
 hartrees
Energy at 0K-237.388558
Energy at 298.15K-237.388354
HF Energy-236.751267
Nuclear repulsion energy65.287617
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 CCD/6-311+G(3df,2p)
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 1294 1220 129.54      
2 A1 695 655 3.99      
3 B2 1189 1121 404.09      

Unscaled Zero Point Vibrational Energy (zpe) 1588.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 1498.3 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 CCD/6-311+G(3df,2p)
ABC
2.99649 0.42437 0.37173

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.589
F2 0.000 1.022 -0.196
F3 0.000 -1.022 -0.196

Atom - Atom Distances (Å)
  C1 F2 F3
C11.28931.2893
F21.28932.0449
F31.28932.0449

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.940
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability