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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 Cl3PO (Phosphoryl chloride)
1A1 C3V
1910171554
InChI=1S/Cl3OP/c1-5(2,3)4 INChIKey=XHXFXVLFKHQFAL-UHFFFAOYSA-N
B3LYPultrafine/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 |
0.4309 |
|
0.0000 |
0.0000 |
0.4309 |
| O2 |
0.0000 |
0.0000 |
1.9030 |
|
0.0000 |
0.0000 |
1.9030 |
| Cl3 |
0.0000 |
1.8498 |
-0.4252 |
|
1.8498 |
-0.0000 |
-0.4252 |
| Cl4 |
1.6020 |
-0.9249 |
-0.4252 |
|
-0.9249 |
1.6020 |
-0.4252 |
| Cl5 |
-1.6020 |
-0.9249 |
-0.4252 |
|
-0.9249 |
-1.6020 |
-0.4252 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
Cl3 |
Cl4 |
Cl5 |
| P1 |
| 1.4720 |
2.0383 |
2.0383 |
2.0383 |
| O2 |
1.4720 |
| 2.9736 |
2.9736 |
2.9736 |
| Cl3 |
2.0383 |
2.9736 |
| 3.2039 |
3.2039 |
| Cl4 |
2.0383 |
2.9736 |
3.2039 |
| 3.2039 |
| Cl5 |
2.0383 |
2.9736 |
3.2039 |
3.2039 |
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Maximum atom distance is 3.2039Å
between atoms Cl3 and Cl4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
P1 |
Cl3 |
114.837 |
|
O2 |
P1 |
Cl4 |
114.837 |
|
O2 |
P1 |
Cl5 |
114.837 |
|
Cl3 |
P1 |
Cl4 |
103.613 |
|
Cl3 |
P1 |
Cl5 |
103.613 |
|
Cl4 |
P1 |
Cl5 |
103.613 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.