All results from a given calculation for BH2NH2 (Boranamine)
using model chemistry: CCSD/aug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD/aug-cc-pVTZ
| | hartrees |
| Energy at 0K | -81.882570 |
| Energy at 298.15K | |
| HF Energy | -81.527915 |
| Nuclear repulsion energy | 32.239270 |
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/aug-cc-pVTZ
Geometric Data calculated at CCSD/aug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| B1 |
0.000 |
0.000 |
-0.781 |
| N2 |
0.000 |
0.000 |
0.613 |
| H3 |
0.000 |
1.045 |
-1.357 |
| H4 |
0.000 |
-1.045 |
-1.357 |
| H5 |
0.000 |
0.840 |
1.163 |
| H6 |
0.000 |
-0.840 |
1.163 |
Atom - Atom Distances (Å)
| |
B1 |
N2 |
H3 |
H4 |
H5 |
H6 |
| B1 | | 1.3941 | 1.1936 | 1.1936 | 2.1176 | 2.1176 |
N2 | 1.3941 | | 2.2306 | 2.2306 | 1.0042 | 1.0042 | H3 | 1.1936 | 2.2306 | | 2.0904 | 2.5285 | 3.1475 | H4 | 1.1936 | 2.2306 | 2.0904 | | 3.1475 | 2.5285 | H5 | 2.1176 | 1.0042 | 2.5285 | 3.1475 | | 1.6809 | H6 | 2.1176 | 1.0042 | 3.1475 | 2.5285 | 1.6809 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| B1 |
N2 |
H5 |
123.180 |
|
B1 |
N2 |
H6 |
123.180 |
| N2 |
B1 |
H3 |
118.881 |
|
N2 |
B1 |
H4 |
118.881 |
| H3 |
B1 |
H4 |
122.238 |
|
H5 |
N2 |
H6 |
113.640 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability