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

using model chemistry: CCSD(T)/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)/cc-pVTZ
 hartrees
Energy at 0K-598.025864
Energy at 298.15K 
HF Energy-597.401403
Nuclear repulsion energy93.397102
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)/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 3191 3110        
2 A 1317 1284        
3 A 1197 1167        
4 A 861 839        
5 A 752 733        
6 A 409 398        

Unscaled Zero Point Vibrational Energy (zpe) 3863.2 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 3765.9 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)/cc-pVTZ
ABC
1.94388 0.19544 0.17876

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.543 0.547 -0.131
H2 0.720 1.498 0.356
F3 1.523 -0.340 0.027
Cl4 -1.040 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08271.33101.7163
H21.08272.03212.4026
F31.33102.03212.5736
Cl41.71632.40262.5736

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 114.287 H2 C1 Cl4 116.441
F3 C1 Cl4 114.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability