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All results from a given calculation for CCl3 (Trichloromethyl radical)

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 2A1
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-1416.807050
Energy at 298.15K-1416.807150
HF Energy-1416.248053
Nuclear repulsion energy250.232933
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 CCSD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 509 490        
2 A1 342 329        
3 E 934 899        
3 E 934 899        
4 E 282 271        
4 E 282 271        

Unscaled Zero Point Vibrational Energy (zpe) 1641.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1579.5 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 CCSD(T)/6-31G*
ABC
0.11105 0.11105 0.05588

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.269
Cl2 0.000 1.696 -0.032
Cl3 1.469 -0.848 -0.032
Cl4 -1.469 -0.848 -0.032

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4
C11.72221.72221.7222
Cl21.72222.93712.9371
Cl31.72222.93712.9371
Cl41.72222.93712.9371

picture of Trichloromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 117.019 Cl2 C1 Cl4 117.019
Cl3 C1 Cl4 117.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability