return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2/6-311+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 MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-7755.570395
Energy at 298.15K 
HF Energy-7754.939953
Nuclear repulsion energy790.331985
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 MP2/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at MP2/6-311+G(3df,2p)
ABC
0.04212 0.04212 0.02112

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.306
Br2 0.000 1.836 -0.017
Br3 1.590 -0.918 -0.017
Br4 -1.590 -0.918 -0.017

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.86441.86441.8644
Br21.86443.18023.1802
Br31.86443.18023.1802
Br41.86443.18023.1802

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 117.053 Br2 C1 Br4 117.053
Br3 C1 Br4 117.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability