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

using model chemistry: ROMP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at ROMP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-7755.572404
Energy at 298.15K 
HF Energy-7754.934072
Nuclear repulsion energy789.996663
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 ROMP2/6-311+G(3df,2p)
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 331 331        
2 A1 244 244        
3 E 814 814        
3 E 814 814        
4 E 166 166        
4 E 166 166        

Unscaled Zero Point Vibrational Energy (zpe) 1267.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1267.0 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 ROMP2/6-311+G(3df,2p)
ABC
0.04205 0.04205 0.02108

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.279
Br2 0.000 1.838 -0.016
Br3 1.592 -0.919 -0.016
Br4 -1.592 -0.919 -0.016

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.86141.86141.8614
Br21.86143.18343.1834
Br31.86143.18343.1834
Br41.86143.18343.1834

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 117.546 Br2 C1 Br4 117.546
Br3 C1 Br4 117.546
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.047      
2 Br 0.016      
3 Br 0.016      
4 Br 0.016      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 392.578
(<r2>)1/2 19.814