|
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 Si3H8 (trisilane)
1A1 C2V
1910171554
InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3 INChIKey=VEDJZFSRVVQBIL-UHFFFAOYSA-N
HF/daug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9036 |
|
0.9036 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9703 |
-0.4253 |
|
-0.4253 |
0.0000 |
1.9703 |
Si3 |
0.0000 |
-1.9703 |
-0.4253 |
|
-0.4253 |
0.0000 |
-1.9703 |
H4 |
1.2071 |
0.0000 |
1.7797 |
|
1.7797 |
1.2071 |
0.0000 |
H5 |
-1.2071 |
0.0000 |
1.7797 |
|
1.7797 |
-1.2071 |
0.0000 |
H6 |
0.0000 |
3.1833 |
0.4374 |
|
0.4374 |
0.0000 |
3.1833 |
H7 |
0.0000 |
-3.1833 |
0.4374 |
|
0.4374 |
0.0000 |
-3.1833 |
H8 |
1.2092 |
2.0012 |
-1.2937 |
|
-1.2937 |
1.2092 |
2.0012 |
H9 |
-1.2092 |
2.0012 |
-1.2937 |
|
-1.2937 |
-1.2092 |
2.0012 |
H10 |
-1.2092 |
-2.0012 |
-1.2937 |
|
-1.2937 |
-1.2092 |
-2.0012 |
H11 |
1.2092 |
-2.0012 |
-1.2937 |
|
-1.2937 |
1.2092 |
-2.0012 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3766 |
2.3766 |
1.4915 |
1.4915 |
3.2172 |
3.2172 |
3.2086 |
3.2086 |
3.2086 |
3.2086 |
Si2 |
2.3766 |
| 3.9406 |
3.1939 |
3.1939 |
1.4885 |
5.2253 |
1.4890 |
1.4890 |
4.2414 |
4.2414 |
Si3 |
2.3766 |
3.9406 |
| 3.1939 |
3.1939 |
5.2253 |
1.4885 |
4.2414 |
4.2414 |
1.4890 |
1.4890 |
H4 |
1.4915 |
3.1939 |
3.1939 |
| 2.4142 |
3.6595 |
3.6595 |
3.6675 |
4.3919 |
4.3919 |
3.6675 |
H5 |
1.4915 |
3.1939 |
3.1939 |
2.4142 |
| 3.6595 |
3.6595 |
4.3919 |
3.6675 |
3.6675 |
4.3919 |
H6 |
3.2172 |
1.4885 |
5.2253 |
3.6595 |
3.6595 |
| 6.3665 |
2.4200 |
2.4200 |
5.5980 |
5.5980 |
H7 |
3.2172 |
5.2253 |
1.4885 |
3.6595 |
3.6595 |
6.3665 |
| 5.5980 |
5.5980 |
2.4200 |
2.4200 |
H8 |
3.2086 |
1.4890 |
4.2414 |
3.6675 |
4.3919 |
2.4200 |
5.5980 |
| 2.4183 |
4.6763 |
4.0025 |
H9 |
3.2086 |
1.4890 |
4.2414 |
4.3919 |
3.6675 |
2.4200 |
5.5980 |
2.4183 |
| 4.0025 |
4.6763 |
H10 |
3.2086 |
4.2414 |
1.4890 |
4.3919 |
3.6675 |
5.5980 |
2.4200 |
4.6763 |
4.0025 |
| 2.4183 |
H11 |
3.2086 |
4.2414 |
1.4890 |
3.6675 |
4.3919 |
5.5980 |
2.4200 |
4.0025 |
4.6763 |
2.4183 |
|
Maximum atom distance is 6.3665Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.002 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.578 |
|
S1 |
S2 |
H8 |
110.080 |
S1 |
S2 |
H9 |
110.080 |
|
S1 |
S3 |
H7 |
110.578 |
S1 |
S3 |
H10 |
110.080 |
|
S1 |
S3 |
H11 |
110.080 |
S2 |
S1 |
H4 |
109.174 |
|
S2 |
S1 |
H5 |
109.174 |
S3 |
S1 |
H4 |
109.174 |
|
S3 |
S1 |
H5 |
109.174 |
H4 |
S1 |
H5 |
108.059 |
|
H6 |
S2 |
H8 |
108.730 |
H6 |
S2 |
H9 |
108.730 |
|
H7 |
S3 |
H10 |
108.730 |
H7 |
S3 |
H11 |
108.730 |
|
H8 |
S2 |
H9 |
108.595 |
H10 |
S3 |
H11 |
108.595 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.