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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-7748.006681
Energy at 298.15K 
HF Energy-7747.469584
Nuclear repulsion energy786.710344
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=FULL/6-31G**
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 375 350 0.51 9.84 0.02 0.05
2 A1 251 235 0.29 2.81 0.21 0.34
3 E 779 728 141.59 0.22 0.75 0.86
3 E 779 728 141.59 0.22 0.75 0.86
4 E 169 158 0.00 2.47 0.75 0.86
4 E 169 158 0.00 2.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1260.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1178.0 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 MP2=FULL/6-31G**
ABC
0.04178 0.04178 0.02097

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.353
Br2 0.000 1.843 -0.020
Br3 1.596 -0.921 -0.020
Br4 -1.596 -0.921 -0.020

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.88001.88001.8800
Br21.88003.19133.1913
Br31.88003.19133.1913
Br41.88003.19133.1913

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 116.155 Br2 C1 Br4 116.155
Br3 C1 Br4 116.155
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability