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

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-598.084797
Energy at 298.15K 
HF Energy-597.404656
Nuclear repulsion energy93.993826
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=FULL/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 3258 3098 4.45      
2 A 1334 1269 57.65      
3 A 1212 1152 187.62      
4 A 874 831 55.99      
5 A 749 712 18.20      
6 A 416 396 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 3921.4 cm-1
Scaled (by 0.951) 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=FULL/aug-cc-pVTZ
ABC
1.96466 0.19807 0.18106

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.545 -0.127
H2 0.719 1.492 0.345
F3 1.513 -0.338 0.026
Cl4 -1.033 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07401.32511.7032
H21.07402.02042.3914
F31.32512.02042.5571
Cl41.70322.39142.5571

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 114.329 H2 C1 Cl4 117.062
F3 C1 Cl4 114.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability