return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-598.129823
Energy at 298.15K 
HF Energy-597.393336
Nuclear repulsion energy94.317939
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/6-311+G(3df,2p)
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 3253 3253 4.48      
2 A 1350 1350 65.23      
3 A 1232 1232 182.20      
4 A 887 887 59.09      
5 A 756 756 17.50      
6 A 424 424 1.84      

Unscaled Zero Point Vibrational Energy (zpe) 3951.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3951.3 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/6-311+G(3df,2p)
ABC
1.97794 0.19948 0.18235

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.536 0.541 -0.127
H2 0.719 1.495 0.342
F3 1.507 -0.337 0.026
Cl4 -1.029 -0.100 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07841.31821.6977
H21.07842.01902.3901
F31.31822.01902.5477
Cl41.69772.39012.5477

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 114.424 H2 C1 Cl4 117.087
F3 C1 Cl4 114.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability