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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-237.456541
Energy at 298.15K-237.456335
HF Energy-236.759136
Nuclear repulsion energy65.168242
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 CCSD=FULL/aug-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 1285 1222 124.00      
2 A1 692 658 3.82      
3 B2 1180 1122 392.65      

Unscaled Zero Point Vibrational Energy (zpe) 1578.7 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 1501.3 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 CCSD=FULL/aug-cc-pVTZ
ABC
2.97577 0.42329 0.37058

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.591
F2 0.000 1.024 -0.197
F3 0.000 -1.024 -0.197

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29201.2920
F21.29202.0476
F31.29202.0476

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.819
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability