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

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-598.026619
Energy at 298.15K 
HF Energy-597.401370
Nuclear repulsion energy93.358814
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 QCISD(T)/cc-pVTZ
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 3189 3025        
2 A 1315 1248        
3 A 1193 1132        
4 A 861 817        
5 A 752 713        
6 A 408 387        

Unscaled Zero Point Vibrational Energy (zpe) 3858.8 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3660.5 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 QCISD(T)/cc-pVTZ
ABC
1.94164 0.19528 0.17862

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.543 0.548 -0.132
H2 0.720 1.498 0.357
F3 1.523 -0.340 0.027
Cl4 -1.040 -0.102 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08281.33191.7169
H21.08282.03262.4030
F31.33192.03262.5746
Cl41.71692.40302.5746

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 114.252 H2 C1 Cl4 116.416
F3 C1 Cl4 114.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability