All results from a given calculation for HBNH (Boranimine)
using model chemistry: CCSD=FULL/aug-cc-pVQZ
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 CCSD=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -80.725252 |
Energy at 298.15K | |
HF Energy | -80.333040 |
Nuclear repulsion energy | 23.962097 |
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=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
B1 |
0.000 |
0.000 |
-0.691 |
N2 |
0.000 |
0.000 |
0.540 |
H3 |
0.000 |
0.000 |
-1.855 |
H4 |
0.000 |
0.000 |
1.527 |
Atom - Atom Distances (Å)
|
B1 |
N2 |
H3 |
H4 |
B1 | | 1.2314 | 1.1641 | 2.2185 |
N2 | 1.2314 | | 2.3955 | 0.9871 | H3 | 1.1641 | 2.3955 | | 3.3826 | H4 | 2.2185 | 0.9871 | 3.3826 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
N2 |
H4 |
180.000 |
|
N2 |
B1 |
H3 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability