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

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-7756.224045
Energy at 298.15K 
HF Energy-7755.203845
Nuclear repulsion energy787.728704
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(T)=FULL/cc-pVTZ
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 315 301        
2 A1 229 219        
3 E 809 775        
3 E 809 775        
4 E 162 155        
4 E 162 155        

Unscaled Zero Point Vibrational Energy (zpe) 1243.0 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 1189.4 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(T)=FULL/cc-pVTZ
ABC
0.04180 0.04180 0.02094

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.264
Br2 0.000 1.844 -0.015
Br3 1.597 -0.922 -0.015
Br4 -1.597 -0.922 -0.015

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.86481.86481.8648
Br21.86483.19363.1936
Br31.86483.19363.1936
Br41.86483.19363.1936

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 117.803 Br2 C1 Br4 117.803
Br3 C1 Br4 117.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability