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

using model chemistry: ROMP2/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-597.978906
Energy at 298.15K 
HF Energy-597.397379
Nuclear repulsion energy93.773318
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-pVTZ
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 3232 3232        
2 A 1330 1330        
3 A 1203 1203        
4 A 879 879        
5 A 759 759        
6 A 416 416        

Unscaled Zero Point Vibrational Energy (zpe) 3908.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3908.5 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-pVTZ
ABC
1.95826 0.19706 0.18021

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.545 -0.130
H2 0.714 1.496 0.350
F3 1.518 -0.338 0.027
Cl4 -1.035 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08011.32901.7057
H21.08012.02862.3932
F31.32902.02862.5639
Cl41.70572.39322.5639

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 114.315 H2 C1 Cl4 116.628
F3 C1 Cl4 114.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.208      
2 H 0.124      
3 F -0.220      
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> 61.253
(<r2>)1/2 7.826