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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-237.583719
Energy at 298.15K-237.583501
HF Energy-236.774313
Nuclear repulsion energy64.932803
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(T)=FULL/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 1259 1215        
2 A1 679 656        
3 B2 1157 1117        

Unscaled Zero Point Vibrational Energy (zpe) 1547.2 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 1494.0 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(T)=FULL/cc-pVQZ
ABC
2.96357 0.41985 0.36775

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.592
F2 0.000 1.028 -0.197
F3 0.000 -1.028 -0.197

Atom - Atom Distances (Å)
  C1 F2 F3
C11.29631.2963
F21.29632.0559
F31.29632.0559

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability