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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for SiH2F2 (difluorosilane)
1A1 C2V
1910171554
InChI=1S/F2H2Si/c1-3-2/h3H2 INChIKey=PUUOOWSPWTVMDS-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.4466 |
|
0.0000 |
0.4466 |
0.0000 |
| F2 |
0.0000 |
1.2647 |
-0.4856 |
|
1.2647 |
-0.4856 |
0.0000 |
| F3 |
0.0000 |
-1.2647 |
-0.4856 |
|
-1.2647 |
-0.4856 |
0.0000 |
| H4 |
1.2270 |
0.0000 |
1.2445 |
|
0.0000 |
1.2445 |
1.2270 |
| H5 |
-1.2270 |
0.0000 |
1.2445 |
|
0.0000 |
1.2445 |
-1.2270 |
Atom - Atom Distances (Å)
| |
Si1 |
F2 |
F3 |
H4 |
H5 |
| Si1 |
| 1.5711 |
1.5711 |
1.4636 |
1.4636 |
| F2 |
1.5711 |
| 2.5294 |
2.4694 |
2.4694 |
| F3 |
1.5711 |
2.5294 |
| 2.4694 |
2.4694 |
| H4 |
1.4636 |
2.4694 |
2.4694 |
| 2.4540 |
| H5 |
1.4636 |
2.4694 |
2.4694 |
2.4540 |
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Maximum atom distance is 2.5294Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Si1 |
F3 |
107.215 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Si1 |
H4 |
108.872 |
|
F2 |
Si1 |
H5 |
108.872 |
|
F3 |
Si1 |
H4 |
108.872 |
|
F3 |
Si1 |
H5 |
108.872 |
|
H4 |
Si1 |
H5 |
113.929 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.