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 CHFCl (Chlorofluoromethyl 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 C1 1A
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-597.472352
Energy at 298.15K 
HF Energy-597.230304
Nuclear repulsion energy89.299635
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 3261 3261        
2 A 1317 1317        
3 A 1102 1102        
4 A 868 868        
5 A 714 714        
6 A 369 369        

Unscaled Zero Point Vibrational Energy (zpe) 3815.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3815.1 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
1.77210 0.17850 0.16328

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.575 0.583 -0.138
H2 0.746 1.516 0.389
F3 1.591 -0.357 0.027
Cl4 -1.089 -0.106 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08561.39361.8067
H21.08562.08622.4785
F31.39362.08622.6913
Cl41.80672.47852.6913

picture of Chlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.017 H2 C1 Cl4 115.682
F3 C1 Cl4 113.857
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 0.153      
2 H 0.223      
3 F -0.396      
4 Cl 0.020      


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> 66.510
(<r2>)1/2 8.155