All results from a given calculation for IBr (Iodine monobromide)
using model chemistry: QCISD(T)/cc-pVTZ-PP
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at QCISD(T)/cc-pVTZ-PP
| hartrees |
Energy at 0K | -710.636458 |
Energy at 298.15K | |
HF Energy | -710.177303 |
Nuclear repulsion energy | 132.974719 |
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 QCISD(T)/cc-pVTZ-PP
Geometric Data calculated at QCISD(T)/cc-pVTZ-PP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
I1 |
0.000 |
0.000 |
0.989 |
Br2 |
0.000 |
0.000 |
-1.498 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability