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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 SiHF3 (trifluorosilane)
1A1 C3V
1910171554
InChI=1S/F3HSi/c1-4(2)3/h4H INChIKey=WPPVEXTUHHUEIV-UHFFFAOYSA-N
mPW1PW91/6-31G(2df,p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.3210 |
|
0.0000 |
-0.0000 |
0.3210 |
| H2 |
0.0000 |
0.0000 |
1.7831 |
|
0.0000 |
-0.0000 |
1.7831 |
| F3 |
0.0000 |
1.4708 |
-0.2325 |
|
0.0000 |
1.4708 |
-0.2325 |
| F4 |
1.2737 |
-0.7354 |
-0.2325 |
|
1.2737 |
-0.7354 |
-0.2325 |
| F5 |
-1.2737 |
-0.7354 |
-0.2325 |
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-1.2737 |
-0.7354 |
-0.2325 |
Atom - Atom Distances (Å)
| |
Si1 |
H2 |
F3 |
F4 |
F5 |
| Si1 |
| 1.4621 |
1.5715 |
1.5715 |
1.5715 |
| H2 |
1.4621 |
| 2.4951 |
2.4951 |
2.4951 |
| F3 |
1.5715 |
2.4951 |
| 2.5474 |
2.5474 |
| F4 |
1.5715 |
2.4951 |
2.5474 |
| 2.5474 |
| F5 |
1.5715 |
2.4951 |
2.5474 |
2.5474 |
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Maximum atom distance is 2.5474Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
Si1 |
F4 |
108.296 |
|
F3 |
Si1 |
F5 |
108.296 |
|
F4 |
Si1 |
F5 |
108.296 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
Si1 |
F3 |
110.623 |
|
H2 |
Si1 |
F4 |
110.623 |
|
H2 |
Si1 |
F5 |
110.623 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.