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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=
B2PLYP=FULL/aug-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 |
1.7442 |
0.0000 |
|
1.7440 |
0.0290 |
0.0000 |
| Si3 |
-1.5105 |
-0.8721 |
0.0000 |
|
-0.8469 |
-1.5248 |
0.0000 |
| Si4 |
1.5105 |
-0.8721 |
0.0000 |
|
-0.8971 |
1.4958 |
0.0000 |
| H5 |
-1.4130 |
2.1872 |
0.0000 |
|
2.2104 |
-1.3764 |
0.0000 |
| H6 |
-1.1877 |
-2.3173 |
0.0000 |
|
-2.2972 |
-1.2260 |
0.0000 |
| H7 |
2.6007 |
0.1301 |
0.0000 |
|
0.0868 |
2.6025 |
0.0000 |
| H8 |
0.6799 |
2.2858 |
1.1982 |
|
2.2742 |
0.7177 |
1.1982 |
| H9 |
0.6799 |
2.2858 |
-1.1982 |
|
2.2742 |
0.7177 |
-1.1982 |
| H10 |
-2.3195 |
-0.5541 |
1.1982 |
|
-0.5155 |
-2.3284 |
1.1982 |
| H11 |
-2.3195 |
-0.5541 |
-1.1982 |
|
-0.5155 |
-2.3284 |
-1.1982 |
| H12 |
1.6396 |
-1.7317 |
1.1982 |
|
-1.7587 |
1.6106 |
1.1982 |
| H13 |
1.6396 |
-1.7317 |
-1.1982 |
|
-1.7587 |
1.6106 |
-1.1982 |
Atom - Atom Distances (Å)
| |
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 1.7442 |
1.7442 |
1.7442 |
2.6039 |
2.6039 |
2.6039 |
2.6689 |
2.6689 |
2.6689 |
2.6689 |
2.6689 |
2.6689 |
| Si2 |
1.7442 |
| 3.0211 |
3.0211 |
1.4808 |
4.2316 |
3.0609 |
1.4803 |
1.4803 |
3.4782 |
3.4782 |
4.0257 |
4.0257 |
| Si3 |
1.7442 |
3.0211 |
| 3.0211 |
3.0609 |
1.4808 |
4.2316 |
4.0257 |
4.0257 |
1.4803 |
1.4803 |
3.4782 |
3.4782 |
| Si4 |
1.7442 |
3.0211 |
3.0211 |
| 4.2316 |
3.0609 |
1.4808 |
3.4782 |
3.4782 |
4.0257 |
4.0257 |
1.4803 |
1.4803 |
| H5 |
2.6039 |
1.4808 |
3.0609 |
4.2316 |
| 4.5101 |
4.5101 |
2.4136 |
2.4136 |
3.1261 |
3.1261 |
5.1100 |
5.1100 |
| H6 |
2.6039 |
4.2316 |
1.4808 |
3.0609 |
4.5101 |
| 4.5101 |
5.1100 |
5.1100 |
2.4136 |
2.4136 |
3.1261 |
3.1261 |
| H7 |
2.6039 |
3.0609 |
4.2316 |
1.4808 |
4.5101 |
4.5101 |
| 3.1261 |
3.1261 |
5.1100 |
5.1100 |
2.4136 |
2.4136 |
| H8 |
2.6689 |
1.4803 |
4.0257 |
3.4782 |
2.4136 |
5.1100 |
3.1261 |
| 2.3965 |
4.1305 |
4.7754 |
4.1305 |
4.7754 |
| H9 |
2.6689 |
1.4803 |
4.0257 |
3.4782 |
2.4136 |
5.1100 |
3.1261 |
2.3965 |
| 4.7754 |
4.1305 |
4.7754 |
4.1305 |
| H10 |
2.6689 |
3.4782 |
1.4803 |
4.0257 |
3.1261 |
2.4136 |
5.1100 |
4.1305 |
4.7754 |
| 2.3965 |
4.1305 |
4.7754 |
| H11 |
2.6689 |
3.4782 |
1.4803 |
4.0257 |
3.1261 |
2.4136 |
5.1100 |
4.7754 |
4.1305 |
2.3965 |
| 4.7754 |
4.1305 |
| H12 |
2.6689 |
4.0257 |
3.4782 |
1.4803 |
5.1100 |
3.1261 |
2.4136 |
4.1305 |
4.7754 |
4.1305 |
4.7754 |
| 2.3965 |
| H13 |
2.6689 |
4.0257 |
3.4782 |
1.4803 |
5.1100 |
3.1261 |
2.4136 |
4.7754 |
4.1305 |
4.7754 |
4.1305 |
2.3965 |
|
Maximum atom distance is 5.1100Å
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 |
107.407 |
|
N1 |
Si2 |
H8 |
111.460 |
|
N1 |
Si2 |
H9 |
111.460 |
|
N1 |
Si3 |
H6 |
107.407 |
|
N1 |
Si3 |
H10 |
111.460 |
|
N1 |
Si3 |
H11 |
111.460 |
|
N1 |
Si4 |
H7 |
107.407 |
|
N1 |
Si4 |
H12 |
111.460 |
|
N1 |
Si4 |
H13 |
111.460 |
|
H5 |
Si2 |
H8 |
109.195 |
|
H5 |
Si2 |
H9 |
109.195 |
|
H6 |
Si3 |
H10 |
109.195 |
|
H6 |
Si3 |
H11 |
109.195 |
|
H7 |
Si4 |
H12 |
109.195 |
|
H7 |
Si4 |
H13 |
109.195 |
|
H8 |
Si2 |
H9 |
108.086 |
|
H10 |
Si3 |
H11 |
108.086 |
|
H12 |
Si4 |
H13 |
108.086 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.