All results from a given calculation for SiH3NH2 (Silane, amino)
using model chemistry: QCISD/daug-cc-pVTZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at QCISD/daug-cc-pVTZ
| hartrees |
Energy at 0K | -346.741913 |
Energy at 298.15K | |
HF Energy | -346.351111 |
Nuclear repulsion energy | 64.622499 |
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/daug-cc-pVTZ
Geometric Data calculated at QCISD/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
-0.020 |
-0.578 |
0.000 |
N2 |
-0.020 |
1.155 |
0.000 |
H3 |
1.324 |
-1.221 |
0.000 |
H4 |
-0.732 |
-1.030 |
1.219 |
H5 |
-0.732 |
-1.030 |
-1.219 |
H6 |
0.283 |
1.647 |
-0.825 |
H7 |
0.283 |
1.647 |
0.825 |
Atom - Atom Distances (Å)
|
Si1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
Si1 | | 1.7335 | 1.4895 | 1.4821 | 1.4821 | 2.3924 | 2.3924 |
N2 | 1.7335 | | 2.7296 | 2.6016 | 2.6016 | 1.0072 | 1.0072 | H3 | 1.4895 | 2.7296 | | 2.3972 | 2.3972 | 3.1601 | 3.1601 | H4 | 1.4821 | 2.6016 | 2.3972 | | 2.4385 | 3.5177 | 2.8896 | H5 | 1.4821 | 2.6016 | 2.3972 | 2.4385 | | 2.8896 | 3.5177 | H6 | 2.3924 | 1.0072 | 3.1601 | 3.5177 | 2.8896 | | 1.6503 | H7 | 2.3924 | 1.0072 | 3.1601 | 2.8896 | 3.5177 | 1.6503 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
N2 |
H6 |
119.211 |
|
Si1 |
N2 |
H7 |
119.211 |
N2 |
Si1 |
H3 |
115.549 |
|
N2 |
Si1 |
H4 |
107.751 |
N2 |
Si1 |
H5 |
107.751 |
|
H3 |
Si1 |
H4 |
107.547 |
H3 |
Si1 |
H5 |
107.547 |
|
H4 |
Si1 |
H5 |
110.700 |
H6 |
N2 |
H7 |
110.030 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability