|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SiH3OH (silanol)
1A' CS
1910171554
InChI=1S/H4OSi/c1-2/h1H,2H3 INChIKey=
B1B95/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0307 |
-0.5411 |
0.0000 |
|
-0.5396 |
0.0511 |
0.0000 |
O2 |
0.0307 |
1.1433 |
0.0000 |
|
1.1437 |
-0.0124 |
0.0000 |
H3 |
1.4656 |
-0.9300 |
0.0000 |
|
-0.8741 |
1.4996 |
0.0000 |
H4 |
-0.6505 |
-1.0975 |
1.2105 |
|
-1.1212 |
-0.6087 |
1.2105 |
H5 |
-0.6505 |
-1.0975 |
-1.2105 |
|
-1.1212 |
-0.6087 |
-1.2105 |
H6 |
-0.8396 |
1.5537 |
0.0000 |
|
1.5209 |
-0.8975 |
0.0000 |
Atom - Atom Distances (Å)
|
Si1 |
O2 |
H3 |
H4 |
H5 |
H6 |
Si1 |
| 1.6844 |
1.4867 |
1.4963 |
1.4963 |
2.2684 |
O2 |
1.6844 |
| 2.5214 |
2.6364 |
2.6364 |
0.9622 |
H3 |
1.4867 |
2.5214 |
| 2.4437 |
2.4437 |
3.3886 |
H4 |
1.4963 |
2.6364 |
2.4437 |
| 2.4210 |
2.9206 |
H5 |
1.4963 |
2.6364 |
2.4437 |
2.4210 |
| 2.9206 |
H6 |
2.2684 |
0.9622 |
3.3886 |
2.9206 |
2.9206 |
|
Maximum atom distance is 3.3886Å
between atoms H3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Si1 |
O2 |
H6 |
115.247 |
|
O2 |
Si1 |
H3 |
105.164 |
O2 |
Si1 |
H4 |
111.828 |
|
O2 |
Si1 |
H5 |
111.828 |
H3 |
Si1 |
H4 |
110.008 |
|
H3 |
Si1 |
H5 |
110.008 |
H4 |
Si1 |
H5 |
107.996 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.