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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 BH3PH3 (borane phosphine)
1A1 C3V
1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=
CID/6-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4875 |
|
-1.4875 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5959 |
|
0.5959 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1823 |
-1.7562 |
|
-1.7562 |
1.1823 |
-0.0000 |
H4 |
-1.0239 |
0.5911 |
-1.7562 |
|
-1.7562 |
-0.5911 |
1.0239 |
H5 |
1.0239 |
0.5911 |
-1.7562 |
|
-1.7562 |
-0.5911 |
-1.0239 |
H6 |
0.0000 |
1.2692 |
1.2560 |
|
1.2560 |
-1.2692 |
0.0000 |
H7 |
-1.0991 |
-0.6346 |
1.2560 |
|
1.2560 |
0.6346 |
1.0991 |
H8 |
1.0991 |
-0.6346 |
1.2560 |
|
1.2560 |
0.6346 |
-1.0991 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0834 |
1.2124 |
1.2124 |
1.2124 |
3.0229 |
3.0229 |
3.0229 |
P2 |
2.0834 |
| 2.6325 |
2.6325 |
2.6325 |
1.4306 |
1.4306 |
1.4306 |
H3 |
1.2124 |
2.6325 |
| 2.0477 |
2.0477 |
3.8837 |
3.2529 |
3.2529 |
H4 |
1.2124 |
2.6325 |
2.0477 |
| 2.0477 |
3.2529 |
3.2529 |
3.8837 |
H5 |
1.2124 |
2.6325 |
2.0477 |
2.0477 |
| 3.2529 |
3.8837 |
3.2529 |
H6 |
3.0229 |
1.4306 |
3.8837 |
3.2529 |
3.2529 |
| 2.1983 |
2.1983 |
H7 |
3.0229 |
1.4306 |
3.2529 |
3.2529 |
3.8837 |
2.1983 |
| 2.1983 |
H8 |
3.0229 |
1.4306 |
3.2529 |
3.8837 |
3.2529 |
2.1983 |
2.1983 |
|
Maximum atom distance is 3.8837Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B1 |
P2 |
H6 |
117.480 |
|
B1 |
P2 |
H7 |
117.480 |
B1 |
P2 |
H8 |
117.480 |
|
P2 |
B1 |
H3 |
102.804 |
P2 |
B1 |
H4 |
102.804 |
|
P2 |
B1 |
H5 |
102.804 |
H3 |
B1 |
H4 |
115.235 |
|
H3 |
B1 |
H5 |
115.235 |
H4 |
B1 |
H5 |
115.235 |
|
H6 |
P2 |
H7 |
100.405 |
H6 |
P2 |
H8 |
100.405 |
|
H7 |
P2 |
H8 |
100.406 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.