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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
M06-2X/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.5005 |
|
0.5005 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
-1.1059 |
|
-1.1059 |
0.0000 |
0.0000 |
H3 |
0.0000 |
1.3976 |
0.9822 |
|
0.9822 |
1.3976 |
0.0000 |
H4 |
-1.2104 |
-0.6988 |
0.9822 |
|
0.9822 |
-0.6988 |
-1.2104 |
H5 |
1.2104 |
-0.6988 |
0.9822 |
|
0.9822 |
-0.6988 |
1.2104 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
H3 |
H4 |
H5 |
Si1 |
| 1.6064 |
1.4783 |
1.4783 |
1.4783 |
F2 |
1.6064 |
| 2.5126 |
2.5126 |
2.5126 |
H3 |
1.4783 |
2.5126 |
| 2.4207 |
2.4207 |
H4 |
1.4783 |
2.5126 |
2.4207 |
| 2.4207 |
H5 |
1.4783 |
2.5126 |
2.4207 |
2.4207 |
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Maximum atom distance is 2.5126Å
between atoms F2 and H4.
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 |
109.017 |
|
F2 |
Si1 |
H4 |
109.017 |
F2 |
Si1 |
H5 |
109.017 |
|
H3 |
Si1 |
H4 |
109.921 |
H3 |
Si1 |
H5 |
109.921 |
|
H4 |
Si1 |
H5 |
109.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.