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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for N(SiH3)3 (trisilylamine)
1A' C3H
1910171554
InChI=1S/H9NSi3/c2-1(3)4/h2-4H3 INChIKey=
PBE1PBE/6-311G*
Point group is C3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.7456 |
0.0000 |
|
-0.0588 |
-1.7446 |
0.0000 |
Si3 |
-1.5117 |
-0.8728 |
0.0000 |
|
1.5403 |
0.8213 |
0.0000 |
Si4 |
1.5117 |
-0.8728 |
0.0000 |
|
-1.4815 |
0.9233 |
0.0000 |
H5 |
-1.4226 |
2.1882 |
0.0000 |
|
1.3480 |
-2.2350 |
0.0000 |
H6 |
-1.1838 |
-2.3261 |
0.0000 |
|
1.2615 |
2.2849 |
0.0000 |
H7 |
2.6064 |
0.1379 |
0.0000 |
|
-2.6095 |
-0.0499 |
0.0000 |
H8 |
0.6802 |
2.2971 |
1.2048 |
|
-0.7573 |
-2.2729 |
1.2048 |
H9 |
0.6802 |
2.2971 |
-1.2048 |
|
-0.7573 |
-2.2729 |
-1.2048 |
H10 |
-2.3294 |
-0.5595 |
1.2048 |
|
2.3470 |
0.4806 |
1.2048 |
H11 |
-2.3294 |
-0.5595 |
-1.2048 |
|
2.3470 |
0.4806 |
-1.2048 |
H12 |
1.6492 |
-1.7376 |
1.2048 |
|
-1.5897 |
1.7922 |
1.2048 |
H13 |
1.6492 |
-1.7376 |
-1.2048 |
|
-1.5897 |
1.7922 |
-1.2048 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7456 |
1.7456 |
1.7456 |
2.6100 |
2.6100 |
2.6100 |
2.6816 |
2.6816 |
2.6816 |
2.6816 |
2.6816 |
2.6816 |
Si2 |
1.7456 |
| 3.0235 |
3.0235 |
1.4898 |
4.2403 |
3.0623 |
1.4894 |
1.4894 |
3.4916 |
3.4916 |
4.0379 |
4.0379 |
Si3 |
1.7456 |
3.0235 |
| 3.0235 |
3.0623 |
1.4898 |
4.2403 |
4.0379 |
4.0379 |
1.4894 |
1.4894 |
3.4916 |
3.4916 |
Si4 |
1.7456 |
3.0235 |
3.0235 |
| 4.2403 |
3.0623 |
1.4898 |
3.4916 |
3.4916 |
4.0379 |
4.0379 |
1.4894 |
1.4894 |
H5 |
2.6100 |
1.4898 |
3.0623 |
4.2403 |
| 4.5206 |
4.5206 |
2.4259 |
2.4259 |
3.1343 |
3.1343 |
5.1284 |
5.1284 |
H6 |
2.6100 |
4.2403 |
1.4898 |
3.0623 |
4.5206 |
| 4.5206 |
5.1284 |
5.1284 |
2.4259 |
2.4259 |
3.1343 |
3.1343 |
H7 |
2.6100 |
3.0623 |
4.2403 |
1.4898 |
4.5206 |
4.5206 |
| 3.1343 |
3.1343 |
5.1284 |
5.1284 |
2.4259 |
2.4259 |
H8 |
2.6816 |
1.4894 |
4.0379 |
3.4916 |
2.4259 |
5.1284 |
3.1343 |
| 2.4096 |
4.1495 |
4.7984 |
4.1495 |
4.7984 |
H9 |
2.6816 |
1.4894 |
4.0379 |
3.4916 |
2.4259 |
5.1284 |
3.1343 |
2.4096 |
| 4.7984 |
4.1495 |
4.7984 |
4.1495 |
H10 |
2.6816 |
3.4916 |
1.4894 |
4.0379 |
3.1343 |
2.4259 |
5.1284 |
4.1495 |
4.7984 |
| 2.4096 |
4.1495 |
4.7984 |
H11 |
2.6816 |
3.4916 |
1.4894 |
4.0379 |
3.1343 |
2.4259 |
5.1284 |
4.7984 |
4.1495 |
2.4096 |
| 4.7984 |
4.1495 |
H12 |
2.6816 |
4.0379 |
3.4916 |
1.4894 |
5.1284 |
3.1343 |
2.4259 |
4.1495 |
4.7984 |
4.1495 |
4.7984 |
| 2.4096 |
H13 |
2.6816 |
4.0379 |
3.4916 |
1.4894 |
5.1284 |
3.1343 |
2.4259 |
4.7984 |
4.1495 |
4.7984 |
4.1495 |
2.4096 |
|
Maximum atom distance is 5.1284Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si2 |
N1 |
Si3 |
120.000 |
|
Si2 |
N1 |
Si4 |
120.000 |
Si3 |
N1 |
Si4 |
120.000 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
Si2 |
H5 |
107.284 |
|
N1 |
Si2 |
H8 |
111.732 |
N1 |
Si2 |
H9 |
111.732 |
|
N1 |
Si3 |
H6 |
107.284 |
N1 |
Si3 |
H10 |
111.732 |
|
N1 |
Si3 |
H11 |
111.732 |
N1 |
Si4 |
H7 |
107.284 |
|
N1 |
Si4 |
H12 |
111.732 |
N1 |
Si4 |
H13 |
111.732 |
|
H5 |
Si2 |
H8 |
109.030 |
H5 |
Si2 |
H9 |
109.030 |
|
H6 |
Si3 |
H10 |
109.030 |
H6 |
Si3 |
H11 |
109.030 |
|
H7 |
Si4 |
H12 |
109.030 |
H7 |
Si4 |
H13 |
109.030 |
|
H8 |
Si2 |
H9 |
107.979 |
H10 |
Si3 |
H11 |
107.979 |
|
H12 |
Si4 |
H13 |
107.979 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.