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

using model chemistry: MP3=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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-597.753867
Energy at 298.15K 
HF Energy-597.307783
Nuclear repulsion energy93.449334
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 MP3=FULL/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 3294 3294 15.46      
2 A 1381 1381 79.77      
3 A 1231 1231 160.89      
4 A 901 901 46.78      
5 A 807 807 34.22      
6 A 416 416 2.11      

Unscaled Zero Point Vibrational Energy (zpe) 4014.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4014.4 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 MP3=FULL/6-31G**
ABC
1.93106 0.19607 0.17920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.539 0.551 -0.132
H2 0.716 1.495 0.361
F3 1.521 -0.340 0.027
Cl4 -1.038 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07941.33611.7123
H21.07942.03142.3974
F31.33612.03142.5702
Cl41.71232.39742.5702

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 114.068 H2 C1 Cl4 116.518
F3 C1 Cl4 114.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability