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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 Si2H6 (disilane)
1A1g D3D
1910171554
InChI=1S/H6Si2/c1-2/h1-2H3 INChIKey=PZPGRFITIJYNEJ-UHFFFAOYSA-N
PBEPBEultrafine/6-311+G(3df,2p)
Point group is D3d
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
1.1738 |
|
1.1738 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
0.0000 |
-1.1738 |
|
-1.1738 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.4027 |
1.6956 |
|
1.6956 |
0.1765 |
1.3916 |
H4 |
-1.2148 |
-0.7014 |
1.6956 |
|
1.6956 |
-1.2934 |
-0.5429 |
H5 |
1.2148 |
-0.7014 |
1.6956 |
|
1.6956 |
1.1169 |
-0.8487 |
H6 |
0.0000 |
-1.4027 |
-1.6956 |
|
-1.6956 |
-0.1765 |
-1.3916 |
H7 |
-1.2148 |
0.7014 |
-1.6956 |
|
-1.6956 |
-1.1169 |
0.8487 |
H8 |
1.2148 |
0.7014 |
-1.6956 |
|
-1.6956 |
1.2934 |
0.5429 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
Si1 |
| 2.3476 |
1.4966 |
1.4966 |
1.4966 |
3.1939 |
3.1939 |
3.1939 |
Si2 |
2.3476 |
| 3.1939 |
3.1939 |
3.1939 |
1.4966 |
1.4966 |
1.4966 |
H3 |
1.4966 |
3.1939 |
| 2.4296 |
2.4296 |
4.4011 |
3.6698 |
3.6698 |
H4 |
1.4966 |
3.1939 |
2.4296 |
| 2.4296 |
3.6698 |
3.6698 |
4.4011 |
H5 |
1.4966 |
3.1939 |
2.4296 |
2.4296 |
| 3.6698 |
4.4011 |
3.6698 |
H6 |
3.1939 |
1.4966 |
4.4011 |
3.6698 |
3.6698 |
| 2.4296 |
2.4296 |
H7 |
3.1939 |
1.4966 |
3.6698 |
3.6698 |
4.4011 |
2.4296 |
| 2.4296 |
H8 |
3.1939 |
1.4966 |
3.6698 |
4.4011 |
3.6698 |
2.4296 |
2.4296 |
|
Maximum atom distance is 4.4011Å
between atoms H4 and H8.
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 |
Si2 |
H6 |
110.404 |
|
Si1 |
Si2 |
H7 |
110.404 |
Si1 |
Si2 |
H8 |
110.404 |
|
Si2 |
Si1 |
H3 |
110.404 |
Si2 |
Si1 |
H4 |
110.404 |
|
Si2 |
Si1 |
H5 |
110.404 |
H3 |
Si1 |
H4 |
108.522 |
|
H3 |
Si1 |
H5 |
108.522 |
H4 |
Si1 |
H5 |
108.522 |
|
H6 |
Si2 |
H7 |
108.522 |
H6 |
Si2 |
H8 |
108.522 |
|
H7 |
Si2 |
H8 |
108.522 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.