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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: ROMP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-597.771424
Energy at 298.15K 
HF Energy-597.333088
Nuclear repulsion energy93.018192
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/cc-pVDZ
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 3228 3228        
2 A 1325 1325        
3 A 1199 1199        
4 A 883 883        
5 A 791 791        
6 A 412 412        

Unscaled Zero Point Vibrational Energy (zpe) 3918.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3918.8 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/cc-pVDZ
ABC
1.92244 0.19403 0.17750

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.545 0.549 -0.137
H2 0.718 1.506 0.370
F3 1.528 -0.341 0.028
Cl4 -1.043 -0.102 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.09581.33661.7228
H21.09582.04492.4114
F31.33662.04492.5826
Cl41.72282.41142.5826

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 114.067 H2 C1 Cl4 115.848
F3 C1 Cl4 114.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.267      
2 H 0.096      
3 F -0.259      
4 Cl -0.104      


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> 62.010
(<r2>)1/2 7.875