All results from a given calculation for CBr3 (tribromomethyl radical)
using model chemistry: MP4=FULL/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 MP4=FULL/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -7756.916281 |
Energy at 298.15K | |
HF Energy | -7754.940109 |
Nuclear repulsion energy | 787.997644 |
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 MP4=FULL/6-311+G(3df,2p)
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.298 |
Br2 |
0.000 |
1.842 |
-0.017 |
Br3 |
1.595 |
-0.921 |
-0.017 |
Br4 |
-1.595 |
-0.921 |
-0.017 |
Atom - Atom Distances (Å)
|
C1 |
Br2 |
Br3 |
Br4 |
C1 | | 1.8686 | 1.8686 | 1.8686 |
Br2 | 1.8686 | | 3.1903 | 3.1903 | Br3 | 1.8686 | 3.1903 | | 3.1903 | Br4 | 1.8686 | 3.1903 | 3.1903 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
C1 |
Br3 |
117.217 |
|
Br2 |
C1 |
Br4 |
117.217 |
Br3 |
C1 |
Br4 |
117.217 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability