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All results from a given calculation for CBr3 (tribromomethyl radical)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-7718.892739
Energy at 298.15K 
HF Energy-7718.402417
Nuclear repulsion energy777.584275
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 CCD/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 346 331 0.31      
2 A1 231 221 0.39      
3 E 804 769 108.10      
3 E 804 769 108.10      
4 E 157 150 0.05      
4 E 157 150 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1249.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1195.1 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 CCD/3-21G*
ABC
0.04078 0.04078 0.02046

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.327
Br2 0.000 1.866 -0.019
Br3 1.616 -0.933 -0.019
Br4 -1.616 -0.933 -0.019

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.89731.89731.8973
Br21.89733.23123.2312
Br31.89733.23123.2312
Br41.89733.23123.2312

picture of tribromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Br3 116.757 Br2 C1 Br4 116.757
Br3 C1 Br4 116.757
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability