All results from a given calculation for NBr3 (Nitrogen Tribromide)
using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pVTZ
| hartrees |
Energy at 0K | -7772.821597 |
Energy at 298.15K | |
HF Energy | -7771.720635 |
Nuclear repulsion energy | 827.394846 |
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 CCSD(T)=FULL/cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.644 |
Br2 |
0.000 |
1.796 |
-0.043 |
Br3 |
1.555 |
-0.898 |
-0.043 |
Br4 |
-1.555 |
-0.898 |
-0.043 |
Atom - Atom Distances (Å)
|
N1 |
Br2 |
Br3 |
Br4 |
N1 | | 1.9230 | 1.9230 | 1.9230 |
Br2 | 1.9230 | | 3.1110 | 3.1110 | Br3 | 1.9230 | 3.1110 | | 3.1110 | Br4 | 1.9230 | 3.1110 | 3.1110 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
N1 |
Br3 |
107.979 |
|
Br2 |
N1 |
Br4 |
107.979 |
Br3 |
N1 |
Br4 |
107.979 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability