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All results from a given calculation for CFCl2 (dichlorofluoromethyl radical)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-1056.694432
Energy at 298.15K 
HF Energy-1056.201350
Nuclear repulsion energy200.172006
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1274 1177 241.11      
2 A' 668 617 13.12      
3 A' 480 443 2.51      
4 A' 302 279 0.17      
5 A" 1007 930 296.13      
6 A" 400 369 1.70      

Unscaled Zero Point Vibrational Energy (zpe) 2064.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1907.4 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/6-31G*
ABC
0.25055 0.11061 0.07774

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.430 0.000
F2 -0.709 1.432 0.000
Cl3 0.160 -0.455 1.469
Cl4 0.160 -0.455 -1.469

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32581.71541.7154
F21.32582.54432.5443
Cl31.71542.54432.9386
Cl41.71542.54432.9386

picture of dichlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 112.946 F2 C1 Cl4 112.946
Cl3 C1 Cl4 117.861
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability