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

using model chemistry: CID/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CID/cc-pVTZ
 hartrees
Energy at 0K-597.934152
Energy at 298.15K 
HF Energy-597.401808
Nuclear repulsion energy94.166987
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 CID/cc-pVTZ
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 3301 3058 7.66      
2 A 1376 1275 75.98      
3 A 1259 1167 183.32      
4 A 897 831 54.91      
5 A 791 733 27.15      
6 A 426 395 1.86      

Unscaled Zero Point Vibrational Energy (zpe) 4025.0 cm-1
Scaled (by 0.9265) Zero Point Vibrational Energy (zpe) 3729.2 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 CID/cc-pVTZ
ABC
1.97673 0.19864 0.18167

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.541 0.542 -0.129
H2 0.720 1.487 0.348
F3 1.509 -0.338 0.026
Cl4 -1.032 -0.100 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07401.31681.7052
H21.07402.01422.3884
F31.31682.01422.5520
Cl41.70522.38842.5520

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 114.422 H2 C1 Cl4 116.658
F3 C1 Cl4 114.618
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability