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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-598.043687
Energy at 298.15K 
HF Energy-597.404298
Nuclear repulsion energy93.408146
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)/aug-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 3188 3092        
2 A 1306 1266        
3 A 1175 1140        
4 A 862 836        
5 A 752 729        
6 A 407 395        

Unscaled Zero Point Vibrational Energy (zpe) 3845.0 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 3729.3 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)/aug-cc-pVTZ
ABC
1.92732 0.19598 0.17909

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.540 0.551 -0.132
H2 0.720 1.499 0.360
F3 1.521 -0.341 0.027
Cl4 -1.038 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08331.33531.7137
H21.08332.03422.4031
F31.33532.03422.5705
Cl41.71372.40312.5705

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 114.103 H2 C1 Cl4 116.637
F3 C1 Cl4 114.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability