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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/cc-pVTZ
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 |
1.7435 |
0.0000 |
|
1.6778 |
0.4743 |
0.0000 |
Si3 |
-1.5099 |
-0.8718 |
0.0000 |
|
-0.4281 |
-1.6902 |
0.0000 |
Si4 |
1.5099 |
-0.8718 |
0.0000 |
|
-1.2497 |
1.2158 |
0.0000 |
H5 |
-1.4162 |
2.1856 |
0.0000 |
|
2.4885 |
-0.7682 |
0.0000 |
H6 |
-1.1847 |
-2.3193 |
0.0000 |
|
-1.9095 |
-1.7710 |
0.0000 |
H7 |
2.6009 |
0.1337 |
0.0000 |
|
-0.5790 |
2.5392 |
0.0000 |
H8 |
0.6819 |
2.2855 |
1.1999 |
|
2.0138 |
1.2780 |
1.1999 |
H9 |
0.6819 |
2.2855 |
-1.1999 |
|
2.0138 |
1.2780 |
-1.1999 |
H10 |
-2.3202 |
-0.5522 |
1.1999 |
|
0.0999 |
-2.3830 |
1.1999 |
H11 |
-2.3202 |
-0.5522 |
-1.1999 |
|
0.0999 |
-2.3830 |
-1.1999 |
H12 |
1.6384 |
-1.7333 |
1.1999 |
|
-2.1136 |
1.1050 |
1.1999 |
H13 |
1.6384 |
-1.7333 |
-1.1999 |
|
-2.1136 |
1.1050 |
-1.1999 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7435 |
1.7435 |
1.7435 |
2.6043 |
2.6043 |
2.6043 |
2.6699 |
2.6699 |
2.6699 |
2.6699 |
2.6699 |
2.6699 |
Si2 |
1.7435 |
| 3.0199 |
3.0199 |
1.4836 |
4.2320 |
3.0588 |
1.4827 |
1.4827 |
3.4776 |
3.4776 |
4.0264 |
4.0264 |
Si3 |
1.7435 |
3.0199 |
| 3.0199 |
3.0588 |
1.4836 |
4.2320 |
4.0264 |
4.0264 |
1.4827 |
1.4827 |
3.4776 |
3.4776 |
Si4 |
1.7435 |
3.0199 |
3.0199 |
| 4.2320 |
3.0588 |
1.4836 |
3.4776 |
3.4776 |
4.0264 |
4.0264 |
1.4827 |
1.4827 |
H5 |
2.6043 |
1.4836 |
3.0588 |
4.2320 |
| 4.5108 |
4.5108 |
2.4191 |
2.4191 |
3.1229 |
3.1229 |
5.1115 |
5.1115 |
H6 |
2.6043 |
4.2320 |
1.4836 |
3.0588 |
4.5108 |
| 4.5108 |
5.1115 |
5.1115 |
2.4191 |
2.4191 |
3.1229 |
3.1229 |
H7 |
2.6043 |
3.0588 |
4.2320 |
1.4836 |
4.5108 |
4.5108 |
| 3.1229 |
3.1229 |
5.1115 |
5.1115 |
2.4191 |
2.4191 |
H8 |
2.6699 |
1.4827 |
4.0264 |
3.4776 |
2.4191 |
5.1115 |
3.1229 |
| 2.3998 |
4.1310 |
4.7775 |
4.1310 |
4.7775 |
H9 |
2.6699 |
1.4827 |
4.0264 |
3.4776 |
2.4191 |
5.1115 |
3.1229 |
2.3998 |
| 4.7775 |
4.1310 |
4.7775 |
4.1310 |
H10 |
2.6699 |
3.4776 |
1.4827 |
4.0264 |
3.1229 |
2.4191 |
5.1115 |
4.1310 |
4.7775 |
| 2.3998 |
4.1310 |
4.7775 |
H11 |
2.6699 |
3.4776 |
1.4827 |
4.0264 |
3.1229 |
2.4191 |
5.1115 |
4.7775 |
4.1310 |
2.3998 |
| 4.7775 |
4.1310 |
H12 |
2.6699 |
4.0264 |
3.4776 |
1.4827 |
5.1115 |
3.1229 |
2.4191 |
4.1310 |
4.7775 |
4.1310 |
4.7775 |
| 2.3998 |
H13 |
2.6699 |
4.0264 |
3.4776 |
1.4827 |
5.1115 |
3.1229 |
2.4191 |
4.7775 |
4.1310 |
4.7775 |
4.1310 |
2.3998 |
|
Maximum atom distance is 5.1115Å
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 |
107.336 |
|
N1 |
Si2 |
H8 |
111.440 |
N1 |
Si2 |
H9 |
111.440 |
|
N1 |
Si3 |
H6 |
107.336 |
N1 |
Si3 |
H10 |
111.440 |
|
N1 |
Si3 |
H11 |
111.440 |
N1 |
Si4 |
H7 |
107.336 |
|
N1 |
Si4 |
H12 |
111.440 |
N1 |
Si4 |
H13 |
111.440 |
|
H5 |
Si2 |
H8 |
109.274 |
H5 |
Si2 |
H9 |
109.274 |
|
H6 |
Si3 |
H10 |
109.274 |
H6 |
Si3 |
H11 |
109.274 |
|
H7 |
Si4 |
H12 |
109.274 |
H7 |
Si4 |
H13 |
109.274 |
|
H8 |
Si2 |
H9 |
108.046 |
H10 |
Si3 |
H11 |
108.046 |
|
H12 |
Si4 |
H13 |
108.046 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.