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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-1051.768755
Energy at 298.15K 
HF Energy-1051.286059
Nuclear repulsion energy196.677486
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/3-21G*
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' 1198 1146 146.96      
2 A' 582 557 13.74      
3 A' 439 419 3.21      
4 A' 289 277 0.36      
5 A" 883 845 267.62      
6 A" 362 347 1.22      

Unscaled Zero Point Vibrational Energy (zpe) 1876.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1794.7 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/3-21G*
ABC
0.23493 0.10875 0.07526

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.435 0.000
F2 -0.709 1.492 0.000
Cl3 0.160 -0.472 1.482
Cl4 0.160 -0.472 -1.482

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.36811.73741.7374
F21.36812.60912.6091
Cl31.73742.60912.9641
Cl41.73742.60912.9641

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 113.775 F2 C1 Cl4 113.775
Cl3 C1 Cl4 117.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability