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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=
CCD/6-31G*
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 |
1.7538 |
0.0000 |
|
1.7536 |
-0.0273 |
0.0000 |
Si3 |
-1.5188 |
-0.8769 |
0.0000 |
|
-0.9004 |
-1.5050 |
0.0000 |
Si4 |
1.5188 |
-0.8769 |
0.0000 |
|
-0.8531 |
1.5323 |
0.0000 |
H5 |
-1.4224 |
2.2017 |
0.0000 |
|
2.1792 |
-1.4565 |
0.0000 |
H6 |
-1.1955 |
-2.3327 |
0.0000 |
|
-2.3510 |
-1.1590 |
0.0000 |
H7 |
2.6179 |
0.1310 |
0.0000 |
|
0.1718 |
2.6156 |
0.0000 |
H8 |
0.6842 |
2.3049 |
1.2060 |
|
2.3153 |
0.6482 |
1.2060 |
H9 |
0.6842 |
2.3049 |
-1.2060 |
|
2.3153 |
0.6482 |
-1.2060 |
H10 |
-2.3382 |
-0.5599 |
1.2060 |
|
-0.5963 |
-2.3292 |
1.2060 |
H11 |
-2.3382 |
-0.5599 |
-1.2060 |
|
-0.5963 |
-2.3292 |
-1.2060 |
H12 |
1.6540 |
-1.7450 |
1.2060 |
|
-1.7190 |
1.6810 |
1.2060 |
H13 |
1.6540 |
-1.7450 |
-1.2060 |
|
-1.7190 |
1.6810 |
-1.2060 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7538 |
1.7538 |
1.7538 |
2.6212 |
2.6212 |
2.6212 |
2.6898 |
2.6898 |
2.6898 |
2.6898 |
2.6898 |
2.6898 |
Si2 |
1.7538 |
| 3.0377 |
3.0377 |
1.4913 |
4.2578 |
3.0801 |
1.4921 |
1.4921 |
3.5036 |
3.5036 |
4.0536 |
4.0536 |
Si3 |
1.7538 |
3.0377 |
| 3.0377 |
3.0801 |
1.4913 |
4.2578 |
4.0536 |
4.0536 |
1.4921 |
1.4921 |
3.5036 |
3.5036 |
Si4 |
1.7538 |
3.0377 |
3.0377 |
| 4.2578 |
3.0801 |
1.4913 |
3.5036 |
3.5036 |
4.0536 |
4.0536 |
1.4921 |
1.4921 |
H5 |
2.6212 |
1.4913 |
3.0801 |
4.2578 |
| 4.5400 |
4.5400 |
2.4296 |
2.4296 |
3.1495 |
3.1495 |
5.1473 |
5.1473 |
H6 |
2.6212 |
4.2578 |
1.4913 |
3.0801 |
4.5400 |
| 4.5400 |
5.1473 |
5.1473 |
2.4296 |
2.4296 |
3.1495 |
3.1495 |
H7 |
2.6212 |
3.0801 |
4.2578 |
1.4913 |
4.5400 |
4.5400 |
| 3.1495 |
3.1495 |
5.1473 |
5.1473 |
2.4296 |
2.4296 |
H8 |
2.6898 |
1.4921 |
4.0536 |
3.5036 |
2.4296 |
5.1473 |
3.1495 |
| 2.4121 |
4.1644 |
4.8125 |
4.1644 |
4.8125 |
H9 |
2.6898 |
1.4921 |
4.0536 |
3.5036 |
2.4296 |
5.1473 |
3.1495 |
2.4121 |
| 4.8125 |
4.1644 |
4.8125 |
4.1644 |
H10 |
2.6898 |
3.5036 |
1.4921 |
4.0536 |
3.1495 |
2.4296 |
5.1473 |
4.1644 |
4.8125 |
| 2.4121 |
4.1644 |
4.8125 |
H11 |
2.6898 |
3.5036 |
1.4921 |
4.0536 |
3.1495 |
2.4296 |
5.1473 |
4.8125 |
4.1644 |
2.4121 |
| 4.8125 |
4.1644 |
H12 |
2.6898 |
4.0536 |
3.5036 |
1.4921 |
5.1473 |
3.1495 |
2.4296 |
4.1644 |
4.8125 |
4.1644 |
4.8125 |
| 2.4121 |
H13 |
2.6898 |
4.0536 |
3.5036 |
1.4921 |
5.1473 |
3.1495 |
2.4296 |
4.8125 |
4.1644 |
4.8125 |
4.1644 |
2.4121 |
|
Maximum atom distance is 5.1473Å
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 |
107.477 |
|
N1 |
Si2 |
H8 |
111.675 |
N1 |
Si2 |
H9 |
111.675 |
|
N1 |
Si3 |
H6 |
107.477 |
N1 |
Si3 |
H10 |
111.675 |
|
N1 |
Si3 |
H11 |
111.675 |
N1 |
Si4 |
H7 |
107.477 |
|
N1 |
Si4 |
H12 |
111.675 |
N1 |
Si4 |
H13 |
111.675 |
|
H5 |
Si2 |
H8 |
109.054 |
H5 |
Si2 |
H9 |
109.054 |
|
H6 |
Si3 |
H10 |
109.054 |
H6 |
Si3 |
H11 |
109.054 |
|
H7 |
Si4 |
H12 |
109.054 |
H7 |
Si4 |
H13 |
109.054 |
|
H8 |
Si2 |
H9 |
107.856 |
H10 |
Si3 |
H11 |
107.856 |
|
H12 |
Si4 |
H13 |
107.856 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.