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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 SiH3F (monofluorosilane)
1A1 C3V
1910171554
InChI=1S/FH3Si/c1-2/h2H3 INChIKey=XPBBUZJBQWWFFJ-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.5182 |
|
0.5182 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
-1.1336 |
|
-1.1336 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.4172 |
0.9825 |
|
0.9825 |
-0.9603 |
1.0422 |
H4 |
-1.2273 |
-0.7086 |
0.9825 |
|
0.9825 |
-0.4225 |
-1.3527 |
H5 |
1.2273 |
-0.7086 |
0.9825 |
|
0.9825 |
1.3827 |
0.3105 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
H3 |
H4 |
H5 |
Si1 |
| 1.6519 |
1.4913 |
1.4913 |
1.4913 |
F2 |
1.6519 |
| 2.5469 |
2.5469 |
2.5469 |
H3 |
1.4913 |
2.5469 |
| 2.4546 |
2.4546 |
H4 |
1.4913 |
2.5469 |
2.4546 |
| 2.4546 |
H5 |
1.4913 |
2.5469 |
2.4546 |
2.4546 |
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Maximum atom distance is 2.5469Å
between atoms F2 and H3.
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 |
F2 |
Si1 |
H3 |
108.139 |
|
F2 |
Si1 |
H4 |
108.139 |
F2 |
Si1 |
H5 |
108.139 |
|
H3 |
Si1 |
H4 |
110.770 |
H3 |
Si1 |
H5 |
110.770 |
|
H4 |
Si1 |
H5 |
110.770 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.