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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: MP3/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/cc-pCVTZ
 hartrees
Energy at 0K-237.398916
Energy at 298.15K 
HF Energy-236.756493
Nuclear repulsion energy65.317411
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 MP3/cc-pCVTZ
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 1315 1315 125.90      
2 A1 702 702 4.34      
3 B2 1219 1219 389.27      

Unscaled Zero Point Vibrational Energy (zpe) 1617.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1617.9 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 MP3/cc-pCVTZ
ABC
2.99884 0.42478 0.37208

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVTZ

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
C11.28871.2887
F21.28872.0440
F31.28872.0440

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.936
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability