return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-237.562002
Energy at 298.15K-237.561787
HF Energy-236.775536
Nuclear repulsion energy65.048213
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 MP2=FULL/aug-cc-pVQZ
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 1264 1209 114.01 4.47 0.37 0.54
2 A1 684 654 3.31 1.97 0.15 0.27
3 B2 1150 1099 403.31 4.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1548.7 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1481.1 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 MP2=FULL/aug-cc-pVQZ
ABC
2.98073 0.42097 0.36888

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.591
F2 0.000 1.027 -0.197
F3 0.000 -1.027 -0.197

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29381.2938
F21.29382.0532
F31.29382.0532

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 105.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability