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

using model chemistry: CCSD(T)=FULL/TZVP

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)=FULL/TZVP
 hartrees
Energy at 0K-597.947740
Energy at 298.15K 
HF Energy-597.387174
Nuclear repulsion energy93.005985
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)=FULL/TZVP
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 3065        
2 A 1339 1280        
3 A 1183 1130        
4 A 873 834        
5 A 782 747        
6 A 409 391        

Unscaled Zero Point Vibrational Energy (zpe) 3895.5 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 3724.1 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 CCSD(T)=FULL/TZVP
ABC
1.92433 0.19387 0.17735

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.547 0.551 -0.134
H2 0.729 1.494 0.367
F3 1.527 -0.342 0.027
Cl4 -1.045 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08331.33571.7265
H21.08332.03072.4120
F31.33572.03072.5830
Cl41.72652.41202.5830

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 113.765 H2 C1 Cl4 116.400
F3 C1 Cl4 114.426
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability