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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=
MP2/6-311+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 |
1.7413 |
0.0000 |
|
1.7413 |
0.0124 |
0.0000 |
Si3 |
-1.5080 |
-0.8707 |
0.0000 |
|
-0.8599 |
-1.5142 |
0.0000 |
Si4 |
1.5080 |
-0.8707 |
0.0000 |
|
-0.8814 |
1.5018 |
0.0000 |
H5 |
-1.4134 |
2.1785 |
0.0000 |
|
2.1885 |
-1.3978 |
0.0000 |
H6 |
-1.1799 |
-2.3133 |
0.0000 |
|
-2.3048 |
-1.1963 |
0.0000 |
H7 |
2.5933 |
0.1348 |
0.0000 |
|
0.1163 |
2.5942 |
0.0000 |
H8 |
0.6797 |
2.2808 |
1.1969 |
|
2.2759 |
0.6960 |
1.1969 |
H9 |
0.6797 |
2.2808 |
-1.1969 |
|
2.2759 |
0.6960 |
-1.1969 |
H10 |
-2.3151 |
-0.5517 |
1.1969 |
|
-0.5352 |
-2.3189 |
1.1969 |
H11 |
-2.3151 |
-0.5517 |
-1.1969 |
|
-0.5352 |
-2.3189 |
-1.1969 |
H12 |
1.6353 |
-1.7291 |
1.1969 |
|
-1.7407 |
1.6230 |
1.1969 |
H13 |
1.6353 |
-1.7291 |
-1.1969 |
|
-1.7407 |
1.6230 |
-1.1969 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7413 |
1.7413 |
1.7413 |
2.5968 |
2.5968 |
2.5968 |
2.6639 |
2.6639 |
2.6639 |
2.6639 |
2.6639 |
2.6639 |
Si2 |
1.7413 |
| 3.0161 |
3.0161 |
1.4794 |
4.2228 |
3.0506 |
1.4784 |
1.4784 |
3.4713 |
3.4713 |
4.0188 |
4.0188 |
Si3 |
1.7413 |
3.0161 |
| 3.0161 |
3.0506 |
1.4794 |
4.2228 |
4.0188 |
4.0188 |
1.4784 |
1.4784 |
3.4713 |
3.4713 |
Si4 |
1.7413 |
3.0161 |
3.0161 |
| 4.2228 |
3.0506 |
1.4794 |
3.4713 |
3.4713 |
4.0188 |
4.0188 |
1.4784 |
1.4784 |
H5 |
2.5968 |
1.4794 |
3.0506 |
4.2228 |
| 4.4978 |
4.4978 |
2.4133 |
2.4133 |
3.1144 |
3.1144 |
5.0986 |
5.0986 |
H6 |
2.5968 |
4.2228 |
1.4794 |
3.0506 |
4.4978 |
| 4.4978 |
5.0986 |
5.0986 |
2.4133 |
2.4133 |
3.1144 |
3.1144 |
H7 |
2.5968 |
3.0506 |
4.2228 |
1.4794 |
4.4978 |
4.4978 |
| 3.1144 |
3.1144 |
5.0986 |
5.0986 |
2.4133 |
2.4133 |
H8 |
2.6639 |
1.4784 |
4.0188 |
3.4713 |
2.4133 |
5.0986 |
3.1144 |
| 2.3938 |
4.1221 |
4.7668 |
4.1221 |
4.7668 |
H9 |
2.6639 |
1.4784 |
4.0188 |
3.4713 |
2.4133 |
5.0986 |
3.1144 |
2.3938 |
| 4.7668 |
4.1221 |
4.7668 |
4.1221 |
H10 |
2.6639 |
3.4713 |
1.4784 |
4.0188 |
3.1144 |
2.4133 |
5.0986 |
4.1221 |
4.7668 |
| 2.3938 |
4.1221 |
4.7668 |
H11 |
2.6639 |
3.4713 |
1.4784 |
4.0188 |
3.1144 |
2.4133 |
5.0986 |
4.7668 |
4.1221 |
2.3938 |
| 4.7668 |
4.1221 |
H12 |
2.6639 |
4.0188 |
3.4713 |
1.4784 |
5.0986 |
3.1144 |
2.4133 |
4.1221 |
4.7668 |
4.1221 |
4.7668 |
| 2.3938 |
H13 |
2.6639 |
4.0188 |
3.4713 |
1.4784 |
5.0986 |
3.1144 |
2.4133 |
4.7668 |
4.1221 |
4.7668 |
4.1221 |
2.3938 |
|
Maximum atom distance is 5.0986Å
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 |
107.185 |
|
N1 |
Si2 |
H8 |
111.400 |
N1 |
Si2 |
H9 |
111.400 |
|
N1 |
Si3 |
H6 |
107.185 |
N1 |
Si3 |
H10 |
111.400 |
|
N1 |
Si3 |
H11 |
111.400 |
N1 |
Si4 |
H7 |
107.185 |
|
N1 |
Si4 |
H12 |
111.400 |
N1 |
Si4 |
H13 |
111.400 |
|
H5 |
Si2 |
H8 |
109.357 |
H5 |
Si2 |
H9 |
109.357 |
|
H6 |
Si3 |
H10 |
109.357 |
H6 |
Si3 |
H11 |
109.357 |
|
H7 |
Si4 |
H12 |
109.357 |
H7 |
Si4 |
H13 |
109.357 |
|
H8 |
Si2 |
H9 |
108.115 |
H10 |
Si3 |
H11 |
108.115 |
|
H12 |
Si4 |
H13 |
108.115 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.