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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=
wB97X-D/6-311+G(3df,2p)
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3773 |
|
-1.3773 |
0.0000 |
0.0000 |
| P2 |
0.0000 |
0.0000 |
0.5508 |
|
0.5508 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.1719 |
-1.6641 |
|
-1.6641 |
-1.0972 |
-0.4115 |
| H4 |
-1.0149 |
0.5859 |
-1.6641 |
|
-1.6641 |
0.9050 |
-0.7445 |
| H5 |
1.0149 |
0.5859 |
-1.6641 |
|
-1.6641 |
0.1923 |
1.1560 |
| H6 |
0.0000 |
1.2403 |
1.2056 |
|
1.2056 |
1.1613 |
0.4355 |
| H7 |
-1.0741 |
-0.6201 |
1.2056 |
|
1.2056 |
-0.2035 |
-1.2235 |
| H8 |
1.0741 |
-0.6201 |
1.2056 |
|
1.2056 |
-0.9578 |
0.7880 |
Atom - Atom Distances (Å)
| |
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.9281 |
1.2065 |
1.2065 |
1.2065 |
2.8652 |
2.8652 |
2.8652 |
| P2 |
1.9281 |
| 2.5058 |
2.5058 |
2.5058 |
1.4025 |
1.4025 |
1.4025 |
| H3 |
1.2065 |
2.5058 |
| 2.0297 |
2.0297 |
3.7488 |
3.1134 |
3.1134 |
| H4 |
1.2065 |
2.5058 |
2.0297 |
| 2.0297 |
3.1134 |
3.1134 |
3.7488 |
| H5 |
1.2065 |
2.5058 |
2.0297 |
2.0297 |
| 3.1134 |
3.7488 |
3.1134 |
| H6 |
2.8652 |
1.4025 |
3.7488 |
3.1134 |
3.1134 |
| 2.1482 |
2.1482 |
| H7 |
2.8652 |
1.4025 |
3.1134 |
3.1134 |
3.7488 |
2.1482 |
| 2.1482 |
| H8 |
2.8652 |
1.4025 |
3.1134 |
3.7488 |
3.1134 |
2.1482 |
2.1482 |
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Maximum atom distance is 3.7488Å
between atoms H3 and H6.
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 |
117.830 |
|
B1 |
P2 |
H7 |
117.830 |
|
B1 |
P2 |
H8 |
117.830 |
|
P2 |
B1 |
H3 |
103.756 |
|
P2 |
B1 |
H4 |
103.756 |
|
P2 |
B1 |
H5 |
103.756 |
|
H3 |
B1 |
H4 |
114.531 |
|
H3 |
B1 |
H5 |
114.531 |
|
H4 |
B1 |
H5 |
114.531 |
|
H6 |
P2 |
H7 |
99.967 |
|
H6 |
P2 |
H8 |
99.967 |
|
H7 |
P2 |
H8 |
99.967 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.