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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 (Chlorine trifluoride)
1A1 C2V
1910171554
InChI=1S/ClF3/c2-1(3)4 INChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N
B3LYPultrafine/3-21G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
0.0000 |
0.0000 |
0.4249 |
|
0.0000 |
0.4249 |
0.0000 |
| F2 |
0.0000 |
0.0000 |
-1.3544 |
|
0.0000 |
-1.3544 |
0.0000 |
| F3 |
0.0000 |
1.8363 |
0.2759 |
|
1.8363 |
0.2759 |
0.0000 |
| F4 |
0.0000 |
-1.8363 |
0.2759 |
|
-1.8363 |
0.2759 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
F2 |
F3 |
F4 |
| Cl1 |
| 1.7793 |
1.8424 |
1.8424 |
| F2 |
1.7793 |
| 2.4556 |
2.4556 |
| F3 |
1.8424 |
2.4556 |
| 3.6727 |
| F4 |
1.8424 |
2.4556 |
3.6727 |
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Maximum atom distance is 3.6727Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
Cl1 |
F3 |
85.362 |
|
F2 |
Cl1 |
F4 |
85.362 |
|
F3 |
Cl1 |
F4 |
170.723 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.