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All results from a given calculation for CF2 (Difluoromethylene)

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-237.336075
Energy at 298.15K-237.335886
HF Energy-236.755866
Nuclear repulsion energy65.502029
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 CISD/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 1335 1241 128.97      
2 A1 711 661 4.73      
3 B2 1240 1153 399.00      

Unscaled Zero Point Vibrational Energy (zpe) 1642.6 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1527.3 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 CISD/cc-pVTZ
ABC
3.02078 0.42695 0.37408

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.587
F2 0.000 1.019 -0.196
F3 0.000 -1.019 -0.196

Atom - Atom Distances (Å)
  C1 F2 F3
C11.28491.2849
F21.28492.0388
F31.28492.0388

picture of Difluoromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 F3 104.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability