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

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-597.745129
Energy at 298.15K 
HF Energy-597.307554
Nuclear repulsion energy93.177991
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A 3264 3044 16.30      
2 A 1366 1274 74.74      
3 A 1214 1132 159.59      
4 A 891 831 47.68      
5 A 798 744 32.14      
6 A 411 383 2.03      

Unscaled Zero Point Vibrational Energy (zpe) 3971.3 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3703.6 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/6-31G**
ABC
1.91817 0.19498 0.17819

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.539 0.553 -0.133
H2 0.716 1.498 0.363
F3 1.526 -0.341 0.027
Cl4 -1.040 -0.103 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08201.34161.7161
H21.08202.03782.4025
F31.34162.03782.5777
Cl41.71612.40252.5777

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 114.026 H2 C1 Cl4 116.487
F3 C1 Cl4 114.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability