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

using model chemistry: QCISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3 2A1
Energy calculated at QCISD/3-21G
 hartrees
Energy at 0K-1409.696739
Energy at 298.15K-1409.696516
HF Energy-1409.448532
Nuclear repulsion energy236.095457
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/3-21G
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 415 403 1.26      
2 A1 318 308 0.25      
3 E 758 735 157.72      
3 E 758 735 157.71      
4 E 233 226 0.41      
4 E 233 226 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 1358.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1316.4 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/3-21G
ABC
0.09915 0.09915 0.05009

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.361
Cl2 0.000 1.791 -0.042
Cl3 1.551 -0.896 -0.042
Cl4 -1.551 -0.896 -0.042

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Cl4
C11.83591.83591.8359
Cl21.83593.10223.1022
Cl31.83593.10223.1022
Cl41.83593.10223.1022

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 115.317 Cl2 C1 Cl4 115.317
Cl3 C1 Cl4 115.317
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability