|
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 SiHF3 (trifluorosilane)
1A1 C3V
1910171554
InChI=1S/F3HSi/c1-4(2)3/h4H INChIKey=WPPVEXTUHHUEIV-UHFFFAOYSA-N
HF/CEP-121G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.3659 |
|
0.0000 |
0.0000 |
0.3659 |
| H2 |
0.0000 |
0.0000 |
1.8256 |
|
0.0000 |
0.0000 |
1.8256 |
| F3 |
0.0000 |
1.5273 |
-0.2573 |
|
-0.3681 |
1.4823 |
-0.2573 |
| F4 |
1.3227 |
-0.7637 |
-0.2573 |
|
1.4678 |
-0.4224 |
-0.2573 |
| F5 |
-1.3227 |
-0.7637 |
-0.2573 |
|
-1.0997 |
-1.0599 |
-0.2573 |
Atom - Atom Distances (Å)
| |
Si1 |
H2 |
F3 |
F4 |
F5 |
| Si1 |
| 1.4597 |
1.6496 |
1.6496 |
1.6496 |
| H2 |
1.4597 |
| 2.5829 |
2.5829 |
2.5829 |
| F3 |
1.6496 |
2.5829 |
| 2.6454 |
2.6454 |
| F4 |
1.6496 |
2.5829 |
2.6454 |
| 2.6454 |
| F5 |
1.6496 |
2.5829 |
2.6454 |
2.6454 |
|
Maximum atom distance is 2.6454Å
between atoms F4 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F3 |
Si1 |
F4 |
106.611 |
|
F3 |
Si1 |
F5 |
106.611 |
|
F4 |
Si1 |
F5 |
106.611 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
Si1 |
F3 |
112.199 |
|
H2 |
Si1 |
F4 |
112.199 |
|
H2 |
Si1 |
F5 |
112.199 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.