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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=
CCSD(T)/aug-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 |
-1.4165 |
|
-1.4165 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5652 |
|
0.5652 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1896 |
-1.6936 |
|
-1.6936 |
1.1896 |
-0.0000 |
H4 |
-1.0302 |
0.5948 |
-1.6936 |
|
-1.6936 |
-0.5948 |
1.0302 |
H5 |
1.0302 |
0.5948 |
-1.6936 |
|
-1.6936 |
-0.5948 |
-1.0302 |
H6 |
0.0000 |
1.2562 |
1.2284 |
|
1.2284 |
-1.2562 |
0.0000 |
H7 |
-1.0879 |
-0.6281 |
1.2284 |
|
1.2284 |
0.6281 |
1.0879 |
H8 |
1.0879 |
-0.6281 |
1.2284 |
|
1.2284 |
0.6281 |
-1.0879 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9817 |
1.2214 |
1.2214 |
1.2214 |
2.9281 |
2.9281 |
2.9281 |
P2 |
1.9817 |
| 2.5529 |
2.5529 |
2.5529 |
1.4205 |
1.4205 |
1.4205 |
H3 |
1.2214 |
2.5529 |
| 2.0604 |
2.0604 |
3.8105 |
3.1681 |
3.1681 |
H4 |
1.2214 |
2.5529 |
2.0604 |
| 2.0604 |
3.1681 |
3.1681 |
3.8105 |
H5 |
1.2214 |
2.5529 |
2.0604 |
2.0604 |
| 3.1681 |
3.8105 |
3.1681 |
H6 |
2.9281 |
1.4205 |
3.8105 |
3.1681 |
3.1681 |
| 2.1758 |
2.1758 |
H7 |
2.9281 |
1.4205 |
3.1681 |
3.1681 |
3.8105 |
2.1758 |
| 2.1758 |
H8 |
2.9281 |
1.4205 |
3.1681 |
3.8105 |
3.1681 |
2.1758 |
2.1758 |
|
Maximum atom distance is 3.8105Å
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 |
117.833 |
|
B1 |
P2 |
H7 |
117.833 |
B1 |
P2 |
H8 |
117.833 |
|
P2 |
B1 |
H3 |
103.115 |
P2 |
B1 |
H4 |
103.115 |
|
P2 |
B1 |
H5 |
103.115 |
H3 |
B1 |
H4 |
115.010 |
|
H3 |
B1 |
H5 |
115.010 |
H4 |
B1 |
H5 |
115.010 |
|
H6 |
P2 |
H7 |
99.962 |
H6 |
P2 |
H8 |
99.962 |
|
H7 |
P2 |
H8 |
99.962 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.