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

using model chemistry: QCISD(T)=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 QCISD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-598.110920
Energy at 298.15K 
HF Energy-597.404482
Nuclear repulsion energy93.700015
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 QCISD(T)=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 3229 3229        
2 A 1312 1312        
3 A 1179 1179        
4 A 864 864        
5 A 741 741        
6 A 409 409        

Unscaled Zero Point Vibrational Energy (zpe) 3867.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3867.0 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 QCISD(T)=FULL/aug-cc-pVTZ
ABC
1.94767 0.19695 0.18003

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.548 -0.129
H2 0.718 1.494 0.352
F3 1.518 -0.339 0.026
Cl4 -1.035 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07641.33191.7071
H21.07642.02612.3950
F31.33192.02612.5647
Cl41.70712.39502.5647

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 116.911
F3 C1 Cl4 114.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability