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

using model chemistry: B2PLYP=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at B2PLYP=FULL/6-311G*
 hartrees
Energy at 0K-598.488113
Energy at 298.15K 
HF Energy-598.313661
Nuclear repulsion energy93.196966
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 B2PLYP=FULL/6-311G*
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 3207 3207 15.07 95.40 0.29 0.44
2 A 1339 1339 56.69 4.79 0.74 0.85
3 A 1179 1179 208.13 2.99 0.47 0.64
4 A 871 871 53.67 3.86 0.66 0.80
5 A 759 759 50.05 11.49 0.20 0.34
6 A 411 411 1.25 3.79 0.65 0.79

Unscaled Zero Point Vibrational Energy (zpe) 3882.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3882.8 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 B2PLYP=FULL/6-311G*
ABC
1.93567 0.19457 0.17804

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.546 0.549 -0.135
H2 0.725 1.491 0.369
F3 1.525 -0.341 0.028
Cl4 -1.043 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08341.33211.7232
H21.08342.02762.4055
F31.33212.02762.5783
Cl41.72322.40552.5783

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 113.764 H2 C1 Cl4 116.108
F3 C1 Cl4 114.502
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability