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

using model chemistry: MP4=FULL/Def2TZVPP

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=FULL/Def2TZVPP
 hartrees
Energy at 0K-598.228592
Energy at 298.15K 
HF Energy-597.401519
Nuclear repulsion energy93.623153
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=FULL/Def2TZVPP
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 3201 3201        
2 A 1322 1322        
3 A 1175 1175        
4 A 870 870        
5 A 753 753        
6 A 410 410        

Unscaled Zero Point Vibrational Energy (zpe) 3865.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3865.1 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=FULL/Def2TZVPP
ABC
1.94918 0.19653 0.17970

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.535 0.547 -0.130
H2 0.715 1.496 0.352
F3 1.521 -0.338 0.026
Cl4 -1.036 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07971.33471.7056
H21.07972.03002.3955
F31.33472.03002.5681
Cl41.70562.39552.5681

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 114.027 H2 C1 Cl4 116.844
F3 C1 Cl4 114.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability