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

using model chemistry: CCSD(T)/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 CCSD(T)/Def2TZVPP
 hartrees
Energy at 0K-598.025899
Energy at 298.15K 
HF Energy-597.401548
Nuclear repulsion energy93.567853
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)/Def2TZVPP
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 3200 3200        
2 A 1321 1321        
3 A 1189 1189        
4 A 864 864        
5 A 749 749        
6 A 410 410        

Unscaled Zero Point Vibrational Energy (zpe) 3866.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3866.0 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)/Def2TZVPP
ABC
1.94561 0.19634 0.17950

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.547 -0.130
H2 0.718 1.499 0.352
F3 1.521 -0.339 0.027
Cl4 -1.037 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08191.33321.7087
H21.08192.03182.3994
F31.33322.03182.5688
Cl41.70872.39942.5688

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 114.155 H2 C1 Cl4 116.806
F3 C1 Cl4 114.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability