All results from a given calculation for NBr3 (Nitrogen Tribromide)
using model chemistry: CID/daug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at CID/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -7772.501144 |
| Energy at 298.15K | |
| HF Energy | -7771.727414 |
| Nuclear repulsion energy | 843.703946 |
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 CID/daug-cc-pVTZ
Geometric Data calculated at CID/daug-cc-pVTZ
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
0.558 |
| Br2 |
0.000 |
1.768 |
-0.037 |
| Br3 |
1.531 |
-0.884 |
-0.037 |
| Br4 |
-1.531 |
-0.884 |
-0.037 |
Atom - Atom Distances (Å)
| |
N1 |
Br2 |
Br3 |
Br4 |
| N1 | | 1.8652 | 1.8652 | 1.8652 |
Br2 | 1.8652 | | 3.0617 | 3.0617 | Br3 | 1.8652 | 3.0617 | | 3.0617 | Br4 | 1.8652 | 3.0617 | 3.0617 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Br2 |
N1 |
Br3 |
110.316 |
|
Br2 |
N1 |
Br4 |
110.316 |
| Br3 |
N1 |
Br4 |
110.316 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability