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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 (Phosphorus trichloride)
1A1 C3V
1910171554
InChI=1S/Cl3P/c1-4(2)3 INChIKey=FAIAAWCVCHQXDN-UHFFFAOYSA-N
HF/6-31G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.7229 |
|
0.0000 |
0.0000 |
0.7229 |
| Cl2 |
0.0000 |
1.8219 |
-0.2126 |
|
0.0000 |
1.8219 |
-0.2126 |
| Cl3 |
1.5779 |
-0.9110 |
-0.2126 |
|
1.5779 |
-0.9110 |
-0.2126 |
| Cl4 |
-1.5779 |
-0.9110 |
-0.2126 |
|
-1.5779 |
-0.9110 |
-0.2126 |
| X5 |
0.0000 |
0.0000 |
1.7229 |
|
0.0000 |
0.0000 |
1.7229 |
Atom - Atom Distances (Å)
| |
P1 |
Cl2 |
Cl3 |
Cl4 |
X5 |
| P1 |
| 2.0481 |
2.0481 |
2.0481 |
1.0000 |
| Cl2 |
2.0481 |
| 3.1557 |
3.1557 |
2.6581 |
| Cl3 |
2.0481 |
3.1557 |
| 3.1557 |
2.6581 |
| Cl4 |
2.0481 |
3.1557 |
3.1557 |
| 2.6581 |
| X5 |
1.0000 |
2.6581 |
2.6581 |
2.6581 |
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Maximum atom distance is 3.1557Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl2 |
P1 |
Cl3 |
100.780 |
|
Cl2 |
P1 |
Cl4 |
100.780 |
|
Cl2 |
P1 |
X5 |
117.179 |
|
Cl3 |
P1 |
Cl4 |
100.780 |
|
Cl3 |
P1 |
X5 |
117.179 |
|
Cl4 |
P1 |
X5 |
117.179 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.