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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-597.755683
Energy at 298.15K 
HF Energy-597.315708
Nuclear repulsion energy93.251355
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/6-31+G**
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 3279 3090 8.53      
2 A 1355 1277 63.55      
3 A 1184 1116 206.64      
4 A 894 843 52.08      
5 A 806 759 27.95      
6 A 413 389 2.49      

Unscaled Zero Point Vibrational Energy (zpe) 3965.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3736.8 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 CCD/6-31+G**
ABC
1.90724 0.19572 0.17871

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.533 0.556 -0.133
H2 0.725 1.497 0.364
F3 1.525 -0.342 0.026
Cl4 -1.038 -0.103 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08131.34711.7099
H21.08132.03362.4072
F31.34712.03362.5738
Cl41.70992.40722.5738

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 113.280 H2 C1 Cl4 117.402
F3 C1 Cl4 114.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability