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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-597.886933
Energy at 298.15K 
HF Energy-597.387018
Nuclear repulsion energy92.904033
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/TZVP
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 3209 3090        
2 A 1338 1288        
3 A 1168 1124        
4 A 884 851        
5 A 787 758        
6 A 408 392        

Unscaled Zero Point Vibrational Energy (zpe) 3896.2 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 3751.6 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/TZVP
ABC
1.91918 0.19347 0.17700

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.546 0.552 -0.136
H2 0.727 1.493 0.372
F3 1.529 -0.342 0.028
Cl4 -1.045 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08411.33901.7271
H21.08412.03192.4117
F31.33902.03192.5860
Cl41.72712.41172.5860

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 113.555 H2 C1 Cl4 116.278
F3 C1 Cl4 114.414
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability