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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-597.729368
Energy at 298.15K 
HF Energy-597.305610
Nuclear repulsion energy93.355664
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 MP2=FULL/6-31G*
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 3264 3075 15.69 89.83 0.26 0.42
2 A 1370 1291 67.70 5.96 0.72 0.84
3 A 1209 1139 173.43 3.08 0.48 0.65
4 A 914 861 44.24 5.26 0.68 0.81
5 A 814 767 48.43 8.62 0.17 0.29
6 A 414 390 1.69 3.00 0.66 0.79

Unscaled Zero Point Vibrational Energy (zpe) 3992.4 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3761.6 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 MP2=FULL/6-31G*
ABC
1.92054 0.19589 0.17902

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.536 0.553 -0.136
H2 0.711 1.496 0.370
F3 1.523 -0.340 0.027
Cl4 -1.038 -0.103 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08481.34071.7112
H21.08482.03662.3966
F31.34072.03662.5719
Cl41.71122.39662.5719

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 113.791 H2 C1 Cl4 116.192
F3 C1 Cl4 114.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability