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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: CID/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-237.122710
Energy at 298.15K-237.122511
HF Energy-236.673142
Nuclear repulsion energy64.918143
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-pVDZ
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 1215 139.38      
2 A1 697 644 4.91      
3 B2 1228 1135 410.68      

Unscaled Zero Point Vibrational Energy (zpe) 1620.3 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 1497.1 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 CID/cc-pVDZ
ABC
2.93991 0.42068 0.36802

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.595
F2 0.000 1.027 -0.198
F3 0.000 -1.027 -0.198

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29741.2974
F21.29742.0539
F31.29742.0539

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.655
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability