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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-598.014170
Energy at 298.15K 
HF Energy-597.404616
Nuclear repulsion energy93.766014
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 CCD/aug-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 3223 3084 4.88      
2 A 1334 1277 62.71      
3 A 1213 1161 184.48      
4 A 876 838 54.12      
5 A 766 733 22.58      
6 A 416 398 1.68      

Unscaled Zero Point Vibrational Energy (zpe) 3914.0 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 3745.7 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 CCD/aug-cc-pVTZ
ABC
1.94710 0.19734 0.18036

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.540 0.547 -0.130
H2 0.722 1.497 0.352
F3 1.515 -0.340 0.027
Cl4 -1.035 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08061.32691.7092
H21.08062.02682.3995
F31.32692.02682.5611
Cl41.70922.39952.5611

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 114.288 H2 C1 Cl4 116.851
F3 C1 Cl4 114.449
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability