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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=
MP3/daug-cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4144 |
|
0.0000 |
1.4144 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5649 |
|
0.0000 |
-0.5649 |
-0.0000 |
H3 |
0.0000 |
-1.1856 |
-1.6918 |
|
-1.1856 |
1.6918 |
0.0000 |
H4 |
-1.0268 |
0.5928 |
-1.6918 |
|
0.5928 |
1.6918 |
1.0268 |
H5 |
1.0268 |
0.5928 |
-1.6918 |
|
0.5928 |
1.6918 |
-1.0268 |
H6 |
0.0000 |
1.2537 |
1.2246 |
|
1.2537 |
-1.2246 |
-0.0000 |
H7 |
-1.0857 |
-0.6268 |
1.2246 |
|
-0.6268 |
-1.2246 |
1.0857 |
H8 |
1.0857 |
-0.6268 |
1.2246 |
|
-0.6268 |
-1.2246 |
-1.0857 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9793 |
1.2177 |
1.2177 |
1.2177 |
2.9216 |
2.9216 |
2.9216 |
P2 |
1.9793 |
| 2.5492 |
2.5492 |
2.5492 |
1.4167 |
1.4166 |
1.4166 |
H3 |
1.2177 |
2.5492 |
| 2.0536 |
2.0536 |
3.8020 |
3.1617 |
3.1617 |
H4 |
1.2177 |
2.5492 |
2.0536 |
| 2.0536 |
3.1617 |
3.1617 |
3.8020 |
H5 |
1.2177 |
2.5492 |
2.0536 |
2.0536 |
| 3.1617 |
3.8020 |
3.1617 |
H6 |
2.9216 |
1.4167 |
3.8020 |
3.1617 |
3.1617 |
| 2.1714 |
2.1714 |
H7 |
2.9216 |
1.4166 |
3.1617 |
3.1617 |
3.8020 |
2.1714 |
| 2.1714 |
H8 |
2.9216 |
1.4166 |
3.1617 |
3.8020 |
3.1617 |
2.1714 |
2.1714 |
|
Maximum atom distance is 3.8020Å
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 |
117.754 |
|
B1 |
P2 |
H7 |
117.754 |
B1 |
P2 |
H8 |
117.754 |
|
P2 |
B1 |
H3 |
103.171 |
P2 |
B1 |
H4 |
103.171 |
|
P2 |
B1 |
H5 |
103.171 |
H3 |
B1 |
H4 |
114.969 |
|
H3 |
B1 |
H5 |
114.969 |
H4 |
B1 |
H5 |
114.969 |
|
H6 |
P2 |
H7 |
100.063 |
H6 |
P2 |
H8 |
100.063 |
|
H7 |
P2 |
H8 |
100.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.