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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=
wB97X-D/Def2TZVPP
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 |
1.7351 |
0.0000 |
|
1.7348 |
-0.0306 |
0.0000 |
Si3 |
-1.5026 |
-0.8675 |
0.0000 |
|
-0.8939 |
-1.4871 |
0.0000 |
Si4 |
1.5026 |
-0.8675 |
0.0000 |
|
-0.8409 |
1.5177 |
0.0000 |
H5 |
-1.4144 |
2.1814 |
0.0000 |
|
2.1561 |
-1.4527 |
0.0000 |
H6 |
-1.1820 |
-2.3156 |
0.0000 |
|
-2.3361 |
-1.1409 |
0.0000 |
H7 |
2.5963 |
0.1342 |
0.0000 |
|
0.1800 |
2.5936 |
0.0000 |
H8 |
0.6811 |
2.2760 |
1.1999 |
|
2.2877 |
0.6408 |
1.1999 |
H9 |
0.6811 |
2.2760 |
-1.1999 |
|
2.2877 |
0.6408 |
-1.1999 |
H10 |
-2.3116 |
-0.5482 |
1.1999 |
|
-0.5889 |
-2.3016 |
1.1999 |
H11 |
-2.3116 |
-0.5482 |
-1.1999 |
|
-0.5889 |
-2.3016 |
-1.1999 |
H12 |
1.6306 |
-1.7279 |
1.1999 |
|
-1.6988 |
1.6608 |
1.1999 |
H13 |
1.6306 |
-1.7279 |
-1.1999 |
|
-1.6988 |
1.6608 |
-1.1999 |
Atom - Atom Distances (Å)
|
N1 |
Si2 |
Si3 |
Si4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
| 1.7351 |
1.7351 |
1.7351 |
2.5998 |
2.5998 |
2.5998 |
2.6616 |
2.6616 |
2.6616 |
2.6616 |
2.6616 |
2.6616 |
Si2 |
1.7351 |
| 3.0053 |
3.0053 |
1.4831 |
4.2196 |
3.0502 |
1.4819 |
1.4819 |
3.4636 |
3.4636 |
4.0113 |
4.0113 |
Si3 |
1.7351 |
3.0053 |
| 3.0053 |
3.0502 |
1.4831 |
4.2196 |
4.0113 |
4.0113 |
1.4819 |
1.4819 |
3.4636 |
3.4636 |
Si4 |
1.7351 |
3.0053 |
3.0053 |
| 4.2196 |
3.0502 |
1.4831 |
3.4636 |
3.4636 |
4.0113 |
4.0113 |
1.4819 |
1.4819 |
H5 |
2.5998 |
1.4831 |
3.0502 |
4.2196 |
| 4.5030 |
4.5030 |
2.4165 |
2.4165 |
3.1137 |
3.1137 |
5.0984 |
5.0984 |
H6 |
2.5998 |
4.2196 |
1.4831 |
3.0502 |
4.5030 |
| 4.5030 |
5.0984 |
5.0984 |
2.4165 |
2.4165 |
3.1137 |
3.1137 |
H7 |
2.5998 |
3.0502 |
4.2196 |
1.4831 |
4.5030 |
4.5030 |
| 3.1137 |
3.1137 |
5.0984 |
5.0984 |
2.4165 |
2.4165 |
H8 |
2.6616 |
1.4819 |
4.0113 |
3.4636 |
2.4165 |
5.0984 |
3.1137 |
| 2.3997 |
4.1149 |
4.7635 |
4.1149 |
4.7635 |
H9 |
2.6616 |
1.4819 |
4.0113 |
3.4636 |
2.4165 |
5.0984 |
3.1137 |
2.3997 |
| 4.7635 |
4.1149 |
4.7635 |
4.1149 |
H10 |
2.6616 |
3.4636 |
1.4819 |
4.0113 |
3.1137 |
2.4165 |
5.0984 |
4.1149 |
4.7635 |
| 2.3997 |
4.1149 |
4.7635 |
H11 |
2.6616 |
3.4636 |
1.4819 |
4.0113 |
3.1137 |
2.4165 |
5.0984 |
4.7635 |
4.1149 |
2.3997 |
| 4.7635 |
4.1149 |
H12 |
2.6616 |
4.0113 |
3.4636 |
1.4819 |
5.0984 |
3.1137 |
2.4165 |
4.1149 |
4.7635 |
4.1149 |
4.7635 |
| 2.3997 |
H13 |
2.6616 |
4.0113 |
3.4636 |
1.4819 |
5.0984 |
3.1137 |
2.4165 |
4.7635 |
4.1149 |
4.7635 |
4.1149 |
2.3997 |
|
Maximum atom distance is 5.0984Å
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 |
107.513 |
|
N1 |
Si2 |
H8 |
111.409 |
N1 |
Si2 |
H9 |
111.409 |
|
N1 |
Si3 |
H6 |
107.513 |
N1 |
Si3 |
H10 |
111.409 |
|
N1 |
Si3 |
H11 |
111.409 |
N1 |
Si4 |
H7 |
107.513 |
|
N1 |
Si4 |
H12 |
111.409 |
N1 |
Si4 |
H13 |
111.409 |
|
H5 |
Si2 |
H8 |
109.174 |
H5 |
Si2 |
H9 |
109.174 |
|
H6 |
Si3 |
H10 |
109.174 |
H6 |
Si3 |
H11 |
109.174 |
|
H7 |
Si4 |
H12 |
109.174 |
H7 |
Si4 |
H13 |
109.174 |
|
H8 |
Si2 |
H9 |
108.124 |
H10 |
Si3 |
H11 |
108.124 |
|
H12 |
Si4 |
H13 |
108.124 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.