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

using model chemistry: CCSD(T)=FULL/daug-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)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-598.115084
Energy at 298.15K 
HF Energy-597.404978
Nuclear repulsion energy93.761647
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/daug-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 3207 3207        
2 A 1313 1313        
3 A 1188 1188        
4 A 864 864        
5 A 744 744        
6 A 411 411        

Unscaled Zero Point Vibrational Energy (zpe) 3862.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3862.8 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/daug-cc-pVTZ
ABC
1.94659 0.19734 0.18035

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.538 0.548 -0.130
H2 0.720 1.494 0.353
F3 1.516 -0.339 0.026
Cl4 -1.035 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07831.32961.7073
H21.07832.02552.3963
F31.32962.02552.5617
Cl41.70732.39632.5617

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 114.135 H2 C1 Cl4 116.879
F3 C1 Cl4 114.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability