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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 ClF3 (Chlorine trifluoride)
1A1 C2V
1910171554
InChI=1S/ClF3/c2-1(3)4 INChIKey=JOHWNGGYGAVMGU-UHFFFAOYSA-N
B1B95/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Cl1 |
0.0000 |
0.0000 |
0.5320 |
|
0.5320 |
0.0000 |
0.0000 |
F2 |
0.0000 |
0.0000 |
-1.3323 |
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-1.3323 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.8101 |
0.1637 |
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0.1637 |
0.0000 |
1.8101 |
F4 |
0.0000 |
-1.8101 |
0.1637 |
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0.1637 |
0.0000 |
-1.8101 |
Atom - Atom Distances (Å)
|
Cl1 |
F2 |
F3 |
F4 |
Cl1 |
| 1.8643 |
1.8472 |
1.8472 |
F2 |
1.8643 |
| 2.3483 |
2.3483 |
F3 |
1.8472 |
2.3483 |
| 3.6202 |
F4 |
1.8472 |
2.3483 |
3.6202 |
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Maximum atom distance is 3.6202Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
F2 |
Cl1 |
F3 |
78.499 |
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F2 |
Cl1 |
F4 |
78.499 |
F3 |
Cl1 |
F4 |
156.998 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.