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All results from a given calculation for CHFCl (Chlorofluoromethyl 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 C1 1A
Energy calculated at ROMP2/Def2TZVPP
 hartrees
Energy at 0K-597.977734
Energy at 298.15K 
HF Energy-597.397440
Nuclear repulsion energy93.946738
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 3241 3241        
2 A 1334 1334        
3 A 1193 1193        
4 A 881 881        
5 A 753 753        
6 A 417 417        

Unscaled Zero Point Vibrational Energy (zpe) 3909.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3909.9 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 ROMP2/Def2TZVPP
ABC
1.96074 0.19797 0.18097

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.531 0.545 -0.129
H2 0.712 1.497 0.347
F3 1.516 -0.337 0.026
Cl4 -1.032 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07931.33121.6979
H21.07932.02812.3900
F31.33122.02812.5592
Cl41.69792.39002.5592

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 114.163 H2 C1 Cl4 117.009
F3 C1 Cl4 114.780
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 0.220      
2 H 0.086      
3 F -0.241      
4 Cl -0.065      


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> 61.080
(<r2>)1/2 7.815