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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 PF3 (Phosphorus trifluoride)
1A1 C3V
1910171554
InChI=1S/F3P/c1-4(2)3 INChIKey=WKFBZNUBXWCCHG-UHFFFAOYSA-N
B3LYP/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| P1 |
0.0000 |
0.0000 |
0.5137 |
|
0.0000 |
0.0000 |
0.5137 |
| F2 |
0.0000 |
1.3970 |
-0.2854 |
|
1.3970 |
0.0000 |
-0.2854 |
| F3 |
1.2099 |
-0.6985 |
-0.2854 |
|
-0.6985 |
1.2099 |
-0.2854 |
| F4 |
-1.2099 |
-0.6985 |
-0.2854 |
|
-0.6985 |
-1.2099 |
-0.2854 |
| X5 |
0.0000 |
0.0000 |
1.5137 |
|
0.0000 |
0.0000 |
1.5137 |
Atom - Atom Distances (Å)
| |
P1 |
F2 |
F3 |
F4 |
X5 |
| P1 |
| 1.6094 |
1.6094 |
1.6094 |
1.0000 |
| F2 |
1.6094 |
| 2.4197 |
2.4197 |
2.2778 |
| F3 |
1.6094 |
2.4197 |
| 2.4197 |
2.2778 |
| F4 |
1.6094 |
2.4197 |
2.4197 |
| 2.2778 |
| X5 |
1.0000 |
2.2778 |
2.2778 |
2.2778 |
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Maximum atom distance is 2.4197Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
F2 |
P1 |
F3 |
97.483 |
|
F2 |
P1 |
F4 |
97.483 |
|
F2 |
P1 |
X5 |
119.768 |
|
F3 |
P1 |
F4 |
97.483 |
|
F3 |
P1 |
X5 |
119.768 |
|
F4 |
P1 |
X5 |
119.768 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.