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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-7755.409274
Energy at 298.15K 
HF Energy-7754.917057
Nuclear repulsion energy785.303036
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 MP2/6-311G*
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 350 333 1.29 9.76 0.01 0.03
2 A1 255 242 0.78 2.27 0.39 0.56
3 E 802 763 145.77 0.05 0.75 0.86
3 E 802 763 145.77 0.05 0.75 0.86
4 E 167 159 0.00 3.32 0.75 0.86
4 E 167 159 0.00 3.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1271.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1208.7 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 MP2/6-311G*
ABC
0.04157 0.04157 0.02085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.301
Br2 0.000 1.848 -0.017
Br3 1.601 -0.924 -0.017
Br4 -1.601 -0.924 -0.017

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.87531.87531.8753
Br21.87533.20103.2010
Br31.87533.20103.2010
Br41.87533.20103.2010

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 117.179 Br2 C1 Br4 117.179
Br3 C1 Br4 117.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability