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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 2A1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-1418.712550
Energy at 298.15K-1418.712573
HF Energy-1418.712550
Nuclear repulsion energy248.596710
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 B3LYP/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 A1 479 463 0.00      
2 A1 340 328 0.27      
3 E 849 820 224.51      
3 E 849 820 224.42      
4 E 270 261 0.01      
4 E 270 261 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1528.7 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 1475.8 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 B3LYP/TZVP
ABC
0.10967 0.10967 0.05523

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.286
Cl2 0.000 1.706 -0.034
Cl3 1.477 -0.853 -0.034
Cl4 -1.477 -0.853 -0.034

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4
C11.73541.73541.7354
Cl21.73542.95452.9545
Cl31.73542.95452.9545
Cl41.73542.95452.9545

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 116.687 Cl2 C1 Cl4 116.687
Cl3 C1 Cl4 116.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability