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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=
MP2/6-311G*
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 |
1.7497 |
0.0000 |
|
0.0214 |
-1.7496 |
0.0000 |
Si3 |
-1.5153 |
-0.8749 |
0.0000 |
|
1.5045 |
0.8933 |
0.0000 |
Si4 |
1.5153 |
-0.8749 |
0.0000 |
|
-1.5259 |
0.8563 |
0.0000 |
H5 |
-1.4152 |
2.1923 |
0.0000 |
|
1.4419 |
-2.1748 |
0.0000 |
H6 |
-1.1910 |
-2.3218 |
0.0000 |
|
1.1625 |
2.3361 |
0.0000 |
H7 |
2.6062 |
0.1295 |
0.0000 |
|
-2.6044 |
-0.1613 |
0.0000 |
H8 |
0.6794 |
2.2954 |
1.1990 |
|
-0.6513 |
-2.3035 |
1.1990 |
H9 |
0.6794 |
2.2954 |
-1.1990 |
|
-0.6513 |
-2.3035 |
-1.1990 |
H10 |
-2.3276 |
-0.5593 |
1.1990 |
|
2.3206 |
0.5877 |
1.1990 |
H11 |
-2.3276 |
-0.5593 |
-1.1990 |
|
2.3206 |
0.5877 |
-1.1990 |
H12 |
1.6482 |
-1.7361 |
1.1990 |
|
-1.6693 |
1.7158 |
1.1990 |
H13 |
1.6482 |
-1.7361 |
-1.1990 |
|
-1.6693 |
1.7158 |
-1.1990 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7497 |
1.7497 |
1.7497 |
2.6094 |
2.6094 |
2.6094 |
2.6773 |
2.6773 |
2.6773 |
2.6773 |
2.6773 |
2.6773 |
Si2 |
1.7497 |
| 3.0306 |
3.0306 |
1.4828 |
4.2421 |
3.0688 |
1.4822 |
1.4822 |
3.4910 |
3.4910 |
4.0379 |
4.0379 |
Si3 |
1.7497 |
3.0306 |
| 3.0306 |
3.0688 |
1.4828 |
4.2421 |
4.0379 |
4.0379 |
1.4822 |
1.4822 |
3.4910 |
3.4910 |
Si4 |
1.7497 |
3.0306 |
3.0306 |
| 4.2421 |
3.0688 |
1.4828 |
3.4910 |
3.4910 |
4.0379 |
4.0379 |
1.4822 |
1.4822 |
H5 |
2.6094 |
1.4828 |
3.0688 |
4.2421 |
| 4.5196 |
4.5196 |
2.4157 |
2.4157 |
3.1371 |
3.1371 |
5.1239 |
5.1239 |
H6 |
2.6094 |
4.2421 |
1.4828 |
3.0688 |
4.5196 |
| 4.5196 |
5.1239 |
5.1239 |
2.4157 |
2.4157 |
3.1371 |
3.1371 |
H7 |
2.6094 |
3.0688 |
4.2421 |
1.4828 |
4.5196 |
4.5196 |
| 3.1371 |
3.1371 |
5.1239 |
5.1239 |
2.4157 |
2.4157 |
H8 |
2.6773 |
1.4822 |
4.0379 |
3.4910 |
2.4157 |
5.1239 |
3.1371 |
| 2.3980 |
4.1462 |
4.7898 |
4.1462 |
4.7898 |
H9 |
2.6773 |
1.4822 |
4.0379 |
3.4910 |
2.4157 |
5.1239 |
3.1371 |
2.3980 |
| 4.7898 |
4.1462 |
4.7898 |
4.1462 |
H10 |
2.6773 |
3.4910 |
1.4822 |
4.0379 |
3.1371 |
2.4157 |
5.1239 |
4.1462 |
4.7898 |
| 2.3980 |
4.1462 |
4.7898 |
H11 |
2.6773 |
3.4910 |
1.4822 |
4.0379 |
3.1371 |
2.4157 |
5.1239 |
4.7898 |
4.1462 |
2.3980 |
| 4.7898 |
4.1462 |
H12 |
2.6773 |
4.0379 |
3.4910 |
1.4822 |
5.1239 |
3.1371 |
2.4157 |
4.1462 |
4.7898 |
4.1462 |
4.7898 |
| 2.3980 |
H13 |
2.6773 |
4.0379 |
3.4910 |
1.4822 |
5.1239 |
3.1371 |
2.4157 |
4.7898 |
4.1462 |
4.7898 |
4.1462 |
2.3980 |
|
Maximum atom distance is 5.1239Å
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 |
107.365 |
|
N1 |
Si2 |
H8 |
111.601 |
N1 |
Si2 |
H9 |
111.601 |
|
N1 |
Si3 |
H6 |
107.365 |
N1 |
Si3 |
H10 |
111.601 |
|
N1 |
Si3 |
H11 |
111.601 |
N1 |
Si4 |
H7 |
107.365 |
|
N1 |
Si4 |
H12 |
111.601 |
N1 |
Si4 |
H13 |
111.601 |
|
H5 |
Si2 |
H8 |
109.123 |
H5 |
Si2 |
H9 |
109.123 |
|
H6 |
Si3 |
H10 |
109.123 |
H6 |
Si3 |
H11 |
109.123 |
|
H7 |
Si4 |
H12 |
109.123 |
H7 |
Si4 |
H13 |
109.123 |
|
H8 |
Si2 |
H9 |
107.984 |
H10 |
Si3 |
H11 |
107.984 |
|
H12 |
Si4 |
H13 |
107.984 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.