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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 (Titanium tetrafluoride)
1A1 TD
1910171554
InChI=1S/4FH.Ti/h4*1H;/q;;;;+4/p-4 INChIKey=XROWMBWRMNHXMF-UHFFFAOYSA-J
MP2/3-21G
Point group is Td
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Ti1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
| F2 |
1.0029 |
1.0029 |
1.0029 |
|
1.0029 |
1.0029 |
1.0029 |
| F3 |
-1.0029 |
-1.0029 |
1.0029 |
|
1.0029 |
-1.0029 |
-1.0029 |
| F4 |
-1.0029 |
1.0029 |
-1.0029 |
|
-1.0029 |
1.0029 |
-1.0029 |
| F5 |
1.0029 |
-1.0029 |
-1.0029 |
|
-1.0029 |
-1.0029 |
1.0029 |
Atom - Atom Distances (Å)
| |
Ti1 |
F2 |
F3 |
F4 |
F5 |
| Ti1 |
| 1.7371 |
1.7371 |
1.7371 |
1.7371 |
| F2 |
1.7371 |
| 2.8367 |
2.8367 |
2.8367 |
| F3 |
1.7371 |
2.8367 |
| 2.8367 |
2.8367 |
| F4 |
1.7371 |
2.8367 |
2.8367 |
| 2.8367 |
| F5 |
1.7371 |
2.8367 |
2.8367 |
2.8367 |
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Maximum atom distance is 2.8367Å
between atoms F2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Ti1 |
F3 |
109.471 |
|
F2 |
Ti1 |
F4 |
109.471 |
|
F2 |
Ti1 |
F5 |
109.471 |
|
F3 |
Ti1 |
F4 |
109.471 |
|
F3 |
Ti1 |
F5 |
109.471 |
|
F4 |
Ti1 |
F5 |
109.471 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.