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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-597.933735
Energy at 298.15K 
HF Energy-597.387363
Nuclear repulsion energy93.243883
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/TZVP
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 3231 3061 9.98      
2 A 1355 1284 63.96      
3 A 1205 1141 201.68      
4 A 880 833 44.94      
5 A 792 750 39.19      
6 A 415 393 1.90      

Unscaled Zero Point Vibrational Energy (zpe) 3937.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 3731.0 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 CCSD=FULL/TZVP
ABC
1.93406 0.19487 0.17823

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.547 0.549 -0.133
H2 0.730 1.493 0.362
F3 1.523 -0.341 0.027
Cl4 -1.042 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08151.33131.7226
H21.08152.02672.4091
F31.33132.02672.5763
Cl41.72262.40912.5763

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 113.876 H2 C1 Cl4 116.571
F3 C1 Cl4 114.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability