return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-1056.382933
Energy at 298.15K 
HF Energy-1056.092604
Nuclear repulsion energy190.222244
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 ROMP2/6-31G
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' 1105 1105        
2 A' 565 565        
3 A' 424 424        
4 A' 262 262        
5 A" 830 830        
6 A" 348 348        

Unscaled Zero Point Vibrational Energy (zpe) 1767.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1767.3 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 ROMP2/6-31G
ABC
0.22761 0.09962 0.07029

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.173 0.467 0.000
F2 -0.769 1.486 0.000
Cl3 0.173 -0.476 1.548
Cl4 0.173 -0.476 -1.548

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.38701.81231.8123
F21.38702.67002.6700
Cl31.81232.67003.0951
Cl41.81232.67003.0951

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 112.459 F2 C1 Cl4 112.459
Cl3 C1 Cl4 117.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.139      
2 F -0.362      
3 Cl 0.112      
4 Cl 0.112      


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> 139.902
(<r2>)1/2 11.828