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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-1418.097828
Energy at 298.15K-1418.097909
HF Energy-1417.930204
Nuclear repulsion energy250.236907
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 B2PLYP/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 500 475 0.01      
2 A1 344 327 0.10      
3 E 909 863 209.64      
3 E 909 863 209.69      
4 E 281 266 0.14      
4 E 281 266 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 1611.5 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 1529.7 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 B2PLYP/6-31G*
ABC
0.11107 0.11107 0.05590

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.273
Cl2 0.000 1.695 -0.032
Cl3 1.468 -0.848 -0.032
Cl4 -1.468 -0.848 -0.032

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4
C11.72271.72271.7227
Cl21.72272.93652.9365
Cl31.72272.93652.9365
Cl41.72272.93652.9365

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 116.931 Cl2 C1 Cl4 116.931
Cl3 C1 Cl4 116.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability