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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=
HF/6-311+G(3df,2p)
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 |
1.7303 |
0.0000 |
|
1.5506 |
0.7679 |
0.0000 |
Si3 |
-1.4985 |
-0.8652 |
0.0000 |
|
-0.1102 |
-1.7268 |
0.0000 |
Si4 |
1.4985 |
-0.8652 |
0.0000 |
|
-1.4403 |
0.9588 |
0.0000 |
H5 |
-1.4057 |
2.1817 |
0.0000 |
|
2.5789 |
-0.2914 |
0.0000 |
H6 |
-1.1865 |
-2.3082 |
0.0000 |
|
-1.5418 |
-2.0877 |
0.0000 |
H7 |
2.5922 |
0.1266 |
0.0000 |
|
-1.0371 |
2.3791 |
0.0000 |
H8 |
0.6782 |
2.2706 |
1.1938 |
|
1.7337 |
1.6155 |
1.1938 |
H9 |
0.6782 |
2.2706 |
-1.1938 |
|
1.7337 |
1.6155 |
-1.1938 |
H10 |
-2.3055 |
-0.5479 |
1.1938 |
|
0.5322 |
-2.3092 |
1.1938 |
H11 |
-2.3055 |
-0.5479 |
-1.1938 |
|
0.5322 |
-2.3092 |
-1.1938 |
H12 |
1.6273 |
-1.7227 |
1.1938 |
|
-2.2659 |
0.6937 |
1.1938 |
H13 |
1.6273 |
-1.7227 |
-1.1938 |
|
-2.2659 |
0.6937 |
-1.1938 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7303 |
1.7303 |
1.7303 |
2.5953 |
2.5953 |
2.5953 |
2.6534 |
2.6534 |
2.6534 |
2.6534 |
2.6534 |
2.6534 |
Si2 |
1.7303 |
| 2.9970 |
2.9970 |
1.4764 |
4.2092 |
3.0482 |
1.4755 |
1.4755 |
3.4541 |
3.4541 |
3.9995 |
3.9995 |
Si3 |
1.7303 |
2.9970 |
| 2.9970 |
3.0482 |
1.4764 |
4.2092 |
3.9995 |
3.9995 |
1.4755 |
1.4755 |
3.4541 |
3.4541 |
Si4 |
1.7303 |
2.9970 |
2.9970 |
| 4.2092 |
3.0482 |
1.4764 |
3.4541 |
3.4541 |
3.9995 |
3.9995 |
1.4755 |
1.4755 |
H5 |
2.5953 |
1.4764 |
3.0482 |
4.2092 |
| 4.4952 |
4.4952 |
2.4033 |
2.4033 |
3.1121 |
3.1121 |
5.0861 |
5.0861 |
H6 |
2.5953 |
4.2092 |
1.4764 |
3.0482 |
4.4952 |
| 4.4952 |
5.0861 |
5.0861 |
2.4033 |
2.4033 |
3.1121 |
3.1121 |
H7 |
2.5953 |
3.0482 |
4.2092 |
1.4764 |
4.4952 |
4.4952 |
| 3.1121 |
3.1121 |
5.0861 |
5.0861 |
2.4033 |
2.4033 |
H8 |
2.6534 |
1.4755 |
3.9995 |
3.4541 |
2.4033 |
5.0861 |
3.1121 |
| 2.3876 |
4.1045 |
4.7484 |
4.1045 |
4.7484 |
H9 |
2.6534 |
1.4755 |
3.9995 |
3.4541 |
2.4033 |
5.0861 |
3.1121 |
2.3876 |
| 4.7484 |
4.1045 |
4.7484 |
4.1045 |
H10 |
2.6534 |
3.4541 |
1.4755 |
3.9995 |
3.1121 |
2.4033 |
5.0861 |
4.1045 |
4.7484 |
| 2.3876 |
4.1045 |
4.7484 |
H11 |
2.6534 |
3.4541 |
1.4755 |
3.9995 |
3.1121 |
2.4033 |
5.0861 |
4.7484 |
4.1045 |
2.3876 |
| 4.7484 |
4.1045 |
H12 |
2.6534 |
3.9995 |
3.4541 |
1.4755 |
5.0861 |
3.1121 |
2.4033 |
4.1045 |
4.7484 |
4.1045 |
4.7484 |
| 2.3876 |
H13 |
2.6534 |
3.9995 |
3.4541 |
1.4755 |
5.0861 |
3.1121 |
2.4033 |
4.7484 |
4.1045 |
4.7484 |
4.1045 |
2.3876 |
|
Maximum atom distance is 5.0861Å
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 |
107.800 |
|
N1 |
Si2 |
H8 |
111.479 |
N1 |
Si2 |
H9 |
111.479 |
|
N1 |
Si3 |
H6 |
107.800 |
N1 |
Si3 |
H10 |
111.479 |
|
N1 |
Si3 |
H11 |
111.479 |
N1 |
Si4 |
H7 |
107.800 |
|
N1 |
Si4 |
H12 |
111.479 |
N1 |
Si4 |
H13 |
111.479 |
|
H5 |
Si2 |
H8 |
109.010 |
H5 |
Si2 |
H9 |
109.010 |
|
H6 |
Si3 |
H10 |
109.010 |
H6 |
Si3 |
H11 |
109.010 |
|
H7 |
Si4 |
H12 |
109.010 |
H7 |
Si4 |
H13 |
109.010 |
|
H8 |
Si2 |
H9 |
108.013 |
H10 |
Si3 |
H11 |
108.013 |
|
H12 |
Si4 |
H13 |
108.013 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.