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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=
MP3=FULL/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 |
1.7437 |
0.0000 |
|
0.0390 |
-1.7432 |
0.0000 |
Si3 |
-1.5101 |
-0.8718 |
0.0000 |
|
1.4902 |
0.9054 |
0.0000 |
Si4 |
1.5101 |
-0.8718 |
0.0000 |
|
-1.5292 |
0.8378 |
0.0000 |
H5 |
-1.4173 |
2.1899 |
0.0000 |
|
1.4659 |
-2.1577 |
0.0000 |
H6 |
-1.1879 |
-2.3224 |
0.0000 |
|
1.1357 |
2.3483 |
0.0000 |
H7 |
2.6052 |
0.1324 |
0.0000 |
|
-2.6015 |
-0.1907 |
0.0000 |
H8 |
0.6810 |
2.2902 |
1.2014 |
|
-0.6296 |
-2.3048 |
1.2014 |
H9 |
0.6810 |
2.2902 |
-1.2014 |
|
-0.6296 |
-2.3048 |
-1.2014 |
H10 |
-2.3239 |
-0.5553 |
1.2014 |
|
2.3109 |
0.6071 |
1.2014 |
H11 |
-2.3239 |
-0.5553 |
-1.2014 |
|
2.3109 |
0.6071 |
-1.2014 |
H12 |
1.6428 |
-1.7349 |
1.2014 |
|
-1.6812 |
1.6977 |
1.2014 |
H13 |
1.6428 |
-1.7349 |
-1.2014 |
|
-1.6812 |
1.6977 |
-1.2014 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7437 |
1.7437 |
1.7437 |
2.6085 |
2.6085 |
2.6085 |
2.6744 |
2.6744 |
2.6744 |
2.6744 |
2.6744 |
2.6744 |
Si2 |
1.7437 |
| 3.0201 |
3.0201 |
1.4859 |
4.2360 |
3.0632 |
1.4852 |
1.4852 |
3.4827 |
3.4827 |
4.0302 |
4.0302 |
Si3 |
1.7437 |
3.0201 |
| 3.0201 |
3.0632 |
1.4859 |
4.2360 |
4.0302 |
4.0302 |
1.4852 |
1.4852 |
3.4827 |
3.4827 |
Si4 |
1.7437 |
3.0201 |
3.0201 |
| 4.2360 |
3.0632 |
1.4859 |
3.4827 |
3.4827 |
4.0302 |
4.0302 |
1.4852 |
1.4852 |
H5 |
2.6085 |
1.4859 |
3.0632 |
4.2360 |
| 4.5181 |
4.5181 |
2.4200 |
2.4200 |
3.1308 |
3.1308 |
5.1197 |
5.1197 |
H6 |
2.6085 |
4.2360 |
1.4859 |
3.0632 |
4.5181 |
| 4.5181 |
5.1197 |
5.1197 |
2.4200 |
2.4200 |
3.1308 |
3.1308 |
H7 |
2.6085 |
3.0632 |
4.2360 |
1.4859 |
4.5181 |
4.5181 |
| 3.1308 |
3.1308 |
5.1197 |
5.1197 |
2.4200 |
2.4200 |
H8 |
2.6744 |
1.4852 |
4.0302 |
3.4827 |
2.4200 |
5.1197 |
3.1308 |
| 2.4029 |
4.1384 |
4.7854 |
4.1384 |
4.7854 |
H9 |
2.6744 |
1.4852 |
4.0302 |
3.4827 |
2.4200 |
5.1197 |
3.1308 |
2.4029 |
| 4.7854 |
4.1384 |
4.7854 |
4.1384 |
H10 |
2.6744 |
3.4827 |
1.4852 |
4.0302 |
3.1308 |
2.4200 |
5.1197 |
4.1384 |
4.7854 |
| 2.4029 |
4.1384 |
4.7854 |
H11 |
2.6744 |
3.4827 |
1.4852 |
4.0302 |
3.1308 |
2.4200 |
5.1197 |
4.7854 |
4.1384 |
2.4029 |
| 4.7854 |
4.1384 |
H12 |
2.6744 |
4.0302 |
3.4827 |
1.4852 |
5.1197 |
3.1308 |
2.4200 |
4.1384 |
4.7854 |
4.1384 |
4.7854 |
| 2.4029 |
H13 |
2.6744 |
4.0302 |
3.4827 |
1.4852 |
5.1197 |
3.1308 |
2.4200 |
4.7854 |
4.1384 |
4.7854 |
4.1384 |
2.4029 |
|
Maximum atom distance is 5.1197Å
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 |
107.478 |
|
N1 |
Si2 |
H8 |
111.591 |
N1 |
Si2 |
H9 |
111.591 |
|
N1 |
Si3 |
H6 |
107.478 |
N1 |
Si3 |
H10 |
111.591 |
|
N1 |
Si3 |
H11 |
111.591 |
N1 |
Si4 |
H7 |
107.478 |
|
N1 |
Si4 |
H12 |
111.591 |
N1 |
Si4 |
H13 |
111.591 |
|
H5 |
Si2 |
H8 |
109.077 |
H5 |
Si2 |
H9 |
109.077 |
|
H6 |
Si3 |
H10 |
109.077 |
H6 |
Si3 |
H11 |
109.077 |
|
H7 |
Si4 |
H12 |
109.077 |
H7 |
Si4 |
H13 |
109.077 |
|
H8 |
Si2 |
H9 |
107.980 |
H10 |
Si3 |
H11 |
107.980 |
|
H12 |
Si4 |
H13 |
107.980 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.