All results from a given calculation for HBBH (Diborane(2))
using model chemistry: QCISD(TQ)=FULL/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D*H |
3ΣG |
Energy calculated at QCISD(TQ)=FULL/daug-cc-pVTZ
| hartrees |
Energy at 0K | -50.666597 |
Energy at 298.15K | |
HF Energy | -50.439424 |
Nuclear repulsion energy | 15.434695 |
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(TQ)=FULL/daug-cc-pVTZ
Geometric Data calculated at QCISD(TQ)=FULL/daug-cc-pVTZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
0.752 |
B2 |
0.000 |
0.000 |
-0.752 |
H3 |
0.000 |
0.000 |
1.921 |
H4 |
0.000 |
0.000 |
-1.921 |
Atom - Atom Distances (Å)
|
B1 |
B2 |
H3 |
H4 |
B1 | | 1.5044 | 1.1692 | 2.6736 |
B2 | 1.5044 | | 2.6736 | 1.1692 | H3 | 1.1692 | 2.6736 | | 3.8428 | H4 | 2.6736 | 1.1692 | 3.8428 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
B2 |
H4 |
180.000 |
|
B2 |
B1 |
H3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability