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: QCISD(T)=FULL/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 QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-598.227695
Energy at 298.15K 
HF Energy-597.401598
Nuclear repulsion energy93.660038
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 QCISD(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3199 3199        
2 A 1323 1323        
3 A 1185 1185        
4 A 865 865        
5 A 735 735        
6 A 411 411        

Unscaled Zero Point Vibrational Energy (zpe) 3859.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3859.1 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 QCISD(T)=FULL/Def2TZVPP
ABC
1.94896 0.19673 0.17985

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.536 0.547 -0.129
H2 0.717 1.498 0.350
F3 1.520 -0.339 0.026
Cl4 -1.036 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07961.33261.7065
H21.07962.02992.3969
F31.33262.02992.5664
Cl41.70652.39692.5664

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 114.193 H2 C1 Cl4 116.902
F3 C1 Cl4 114.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability