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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=
PBEPBE/6-31+G**
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 |
1.7637 |
0.0000 |
|
1.4483 |
1.0064 |
0.0000 |
Si3 |
-1.5274 |
-0.8818 |
0.0000 |
|
0.1474 |
-1.7575 |
0.0000 |
Si4 |
1.5274 |
-0.8818 |
0.0000 |
|
-1.5958 |
0.7511 |
0.0000 |
H5 |
-1.4320 |
2.2090 |
0.0000 |
|
2.6312 |
0.0846 |
0.0000 |
H6 |
-1.1971 |
-2.3446 |
0.0000 |
|
-1.2423 |
-2.3210 |
0.0000 |
H7 |
2.6290 |
0.1356 |
0.0000 |
|
-1.3889 |
2.2363 |
0.0000 |
H8 |
0.6873 |
2.3138 |
1.2144 |
|
1.5079 |
1.8848 |
1.2144 |
H9 |
0.6873 |
2.3138 |
-1.2144 |
|
1.5079 |
1.8848 |
-1.2144 |
H10 |
-2.3475 |
-0.5617 |
1.2144 |
|
0.8783 |
-2.2483 |
1.2144 |
H11 |
-2.3475 |
-0.5617 |
-1.2144 |
|
0.8783 |
-2.2483 |
-1.2144 |
H12 |
1.6602 |
-1.7521 |
1.2144 |
|
-2.3862 |
0.3635 |
1.2144 |
H13 |
1.6602 |
-1.7521 |
-1.2144 |
|
-2.3862 |
0.3635 |
-1.2144 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7637 |
1.7637 |
1.7637 |
2.6325 |
2.6325 |
2.6325 |
2.7020 |
2.7020 |
2.7020 |
2.7020 |
2.7020 |
2.7020 |
Si2 |
1.7637 |
| 3.0548 |
3.0548 |
1.4996 |
4.2792 |
3.0923 |
1.4999 |
1.4999 |
3.5203 |
3.5203 |
4.0733 |
4.0733 |
Si3 |
1.7637 |
3.0548 |
| 3.0548 |
3.0923 |
1.4996 |
4.2792 |
4.0733 |
4.0733 |
1.4999 |
1.4999 |
3.5203 |
3.5203 |
Si4 |
1.7637 |
3.0548 |
3.0548 |
| 4.2792 |
3.0923 |
1.4996 |
3.5203 |
3.5203 |
4.0733 |
4.0733 |
1.4999 |
1.4999 |
H5 |
2.6325 |
1.4996 |
3.0923 |
4.2792 |
| 4.5597 |
4.5597 |
2.4448 |
2.4448 |
3.1607 |
3.1607 |
5.1698 |
5.1698 |
H6 |
2.6325 |
4.2792 |
1.4996 |
3.0923 |
4.5597 |
| 4.5597 |
5.1698 |
5.1698 |
2.4448 |
2.4448 |
3.1607 |
3.1607 |
H7 |
2.6325 |
3.0923 |
4.2792 |
1.4996 |
4.5597 |
4.5597 |
| 3.1607 |
3.1607 |
5.1698 |
5.1698 |
2.4448 |
2.4448 |
H8 |
2.7020 |
1.4999 |
4.0733 |
3.5203 |
2.4448 |
5.1698 |
3.1607 |
| 2.4288 |
4.1807 |
4.8350 |
4.1807 |
4.8350 |
H9 |
2.7020 |
1.4999 |
4.0733 |
3.5203 |
2.4448 |
5.1698 |
3.1607 |
2.4288 |
| 4.8350 |
4.1807 |
4.8350 |
4.1807 |
H10 |
2.7020 |
3.5203 |
1.4999 |
4.0733 |
3.1607 |
2.4448 |
5.1698 |
4.1807 |
4.8350 |
| 2.4288 |
4.1807 |
4.8350 |
H11 |
2.7020 |
3.5203 |
1.4999 |
4.0733 |
3.1607 |
2.4448 |
5.1698 |
4.8350 |
4.1807 |
2.4288 |
| 4.8350 |
4.1807 |
H12 |
2.7020 |
4.0733 |
3.5203 |
1.4999 |
5.1698 |
3.1607 |
2.4448 |
4.1807 |
4.8350 |
4.1807 |
4.8350 |
| 2.4288 |
H13 |
2.7020 |
4.0733 |
3.5203 |
1.4999 |
5.1698 |
3.1607 |
2.4448 |
4.8350 |
4.1807 |
4.8350 |
4.1807 |
2.4288 |
|
Maximum atom distance is 5.1698Å
between atoms H5 and H12.
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 |
107.275 |
|
N1 |
Si2 |
H8 |
111.516 |
N1 |
Si2 |
H9 |
111.516 |
|
N1 |
Si3 |
H6 |
107.275 |
N1 |
Si3 |
H10 |
111.516 |
|
N1 |
Si3 |
H11 |
111.516 |
N1 |
Si4 |
H7 |
107.275 |
|
N1 |
Si4 |
H12 |
111.516 |
N1 |
Si4 |
H13 |
111.516 |
|
H5 |
Si2 |
H8 |
109.186 |
H5 |
Si2 |
H9 |
109.186 |
|
H6 |
Si3 |
H10 |
109.186 |
H6 |
Si3 |
H11 |
109.186 |
|
H7 |
Si4 |
H12 |
109.186 |
H7 |
Si4 |
H13 |
109.186 |
|
H8 |
Si2 |
H9 |
108.122 |
H10 |
Si3 |
H11 |
108.122 |
|
H12 |
Si4 |
H13 |
108.122 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.