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

using model chemistry: ROMP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/Def2TZVPP
 hartrees
Energy at 0K-1057.085987
Energy at 298.15K 
HF Energy-1056.322471
Nuclear repulsion energy200.728369
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 ROMP2/Def2TZVPP
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' 1186 1186        
2 A' 630 630        
3 A' 475 475        
4 A' 290 290        
5 A" 953 953        
6 A" 389 389        

Unscaled Zero Point Vibrational Energy (zpe) 1961.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1961.2 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 ROMP2/Def2TZVPP
ABC
0.24903 0.11202 0.07825

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.157 0.428 0.000
F2 -0.699 1.443 0.000
Cl3 0.157 -0.458 1.460
Cl4 0.157 -0.458 -1.460

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32751.70781.7078
F21.32752.54492.5449
Cl31.70782.54492.9204
Cl41.70782.54492.9204

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 113.356 F2 C1 Cl4 113.356
Cl3 C1 Cl4 117.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.273      
2 F -0.212      
3 Cl -0.031      
4 Cl -0.031      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 126.921
(<r2>)1/2 11.266