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: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-597.747679
Energy at 298.15K 
HF Energy-597.305284
Nuclear repulsion energy92.934875
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 CCSD(T)/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 3206 3084        
2 A 1346 1295        
3 A 1194 1148        
4 A 884 850        
5 A 788 758        
6 A 406 390        

Unscaled Zero Point Vibrational Energy (zpe) 3911.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 3762.9 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 CCSD(T)/6-31G*
ABC
1.90332 0.19412 0.17738

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.540 0.555 -0.135
H2 0.718 1.504 0.368
F3 1.530 -0.342 0.027
Cl4 -1.043 -0.103 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08891.34561.7201
H21.08892.04532.4109
F31.34562.04532.5834
Cl41.72012.41092.5834

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 113.897 H2 C1 Cl4 116.439
F3 C1 Cl4 114.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability