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

using model chemistry: CCD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/cc-pVTZ
 hartrees
Energy at 0K-1057.119931
Energy at 298.15K 
HF Energy-1056.334131
Nuclear repulsion energy200.093834
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 CCD/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 A' 1238 1156 233.97      
2 A' 635 593 9.43      
3 A' 474 443 1.02      
4 A' 288 269 0.02      
5 A" 963 899 268.89      
6 A" 392 366 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 1995.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1862.9 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 CCD/cc-pVTZ
ABC
0.24946 0.11070 0.07766

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.157 0.435 0.000
F2 -0.698 1.440 0.000
Cl3 0.157 -0.458 1.469
Cl4 0.157 -0.458 -1.469

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.31871.71911.7191
F21.31872.54732.5473
Cl31.71912.54732.9376
Cl41.71912.54732.9376

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 113.311 F2 C1 Cl4 113.311
Cl3 C1 Cl4 117.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability