|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SiH3NH2 (Silane, amino)
1A' CS
1910171554
InChI=1S/H5NSi/c1-2/h1H2,2H3 INChIKey=
B3LYP/aug-cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
-0.0171 |
-0.5770 |
0.0000 |
|
0.0004 |
-0.0171 |
-0.5770 |
N2 |
-0.0171 |
1.1490 |
0.0000 |
|
0.0004 |
-0.0171 |
1.1490 |
H3 |
1.3249 |
-1.2205 |
0.0000 |
|
-0.0288 |
1.3246 |
-1.2205 |
H4 |
-0.7269 |
-1.0312 |
1.2168 |
|
1.2323 |
-0.7003 |
-1.0312 |
H5 |
-0.7269 |
-1.0312 |
-1.2168 |
|
-1.2007 |
-0.7532 |
-1.0312 |
H6 |
0.2438 |
1.6592 |
-0.8279 |
|
-0.8330 |
0.2258 |
1.6592 |
H7 |
0.2438 |
1.6592 |
0.8279 |
|
0.8224 |
0.2618 |
1.6592 |
Atom - Atom Distances (Å)
|
Si1 |
N2 |
H3 |
H4 |
H5 |
H6 |
H7 |
Si1 |
| 1.7260 |
1.4883 |
1.4801 |
1.4801 |
2.3987 |
2.3987 |
N2 |
1.7260 |
| 2.7231 |
2.5957 |
2.5957 |
1.0068 |
1.0068 |
H3 |
1.4883 |
2.7231 |
| 2.3930 |
2.3930 |
3.1853 |
3.1853 |
H4 |
1.4801 |
2.5957 |
2.3930 |
| 2.4335 |
3.5158 |
2.8865 |
H5 |
1.4801 |
2.5957 |
2.3930 |
2.4335 |
| 2.8865 |
3.5158 |
H6 |
2.3987 |
1.0068 |
3.1853 |
3.5158 |
2.8865 |
| 1.6558 |
H7 |
2.3987 |
1.0068 |
3.1853 |
2.8865 |
3.5158 |
1.6558 |
|
Maximum atom distance is 3.5158Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
N2 |
H6 |
120.445 |
|
Si1 |
N2 |
H7 |
120.445 |
N2 |
Si1 |
H3 |
115.617 |
|
N2 |
Si1 |
H4 |
107.871 |
N2 |
Si1 |
H5 |
107.871 |
|
H3 |
Si1 |
H4 |
107.444 |
H3 |
Si1 |
H5 |
107.444 |
|
H4 |
Si1 |
H5 |
110.587 |
H6 |
N2 |
H7 |
110.622 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.