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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-594.620525
Energy at 298.15K 
HF Energy-594.358559
Nuclear repulsion energy88.163938
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 MP4/3-21G
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 3166 3071        
2 A 1312 1273        
3 A 1175 1140        
4 A 871 845        
5 A 633 614        
6 A 337 327        

Unscaled Zero Point Vibrational Energy (zpe) 3747.1 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3633.9 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 MP4/3-21G
ABC
1.77737 0.17214 0.15807

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.624 0.578 -0.143
H2 0.748 1.510 0.406
F3 1.604 -0.361 0.030
Cl4 -1.114 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08881.36841.8722
H21.08882.09192.4933
F31.36842.09192.7306
Cl41.87222.49332.7306

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 116.248 H2 C1 Cl4 111.982
F3 C1 Cl4 113.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability