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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-7717.933256
Energy at 298.15K 
HF Energy-7717.746958
Nuclear repulsion energy758.106797
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 MP2/3-21G
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 267 255 0.80 15.03 0.07 0.14
2 A1 231 221 3.00 0.89 0.54 0.70
3 E 785 749 124.48 0.93 0.75 0.86
3 E 785 749 124.48 0.93 0.75 0.86
4 E 157 150 0.06 4.95 0.75 0.86
4 E 157 150 0.06 4.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1190.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1136.3 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 MP2/3-21G
ABC
0.03870 0.03870 0.01939

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.258
Br2 0.000 1.916 -0.015
Br3 1.660 -0.958 -0.015
Br4 -1.660 -0.958 -0.015

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.93571.93571.9357
Br21.93573.31933.3193
Br31.93573.31933.3193
Br41.93573.31933.3193

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 118.053 Br2 C1 Br4 118.053
Br3 C1 Br4 118.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability