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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=
QCISD(T)/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3923 |
|
0.0000 |
1.3923 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5559 |
|
0.0000 |
-0.5559 |
0.0000 |
H3 |
0.0000 |
-1.1755 |
-1.6708 |
|
-1.1755 |
1.6708 |
-0.0000 |
H4 |
-1.0180 |
0.5878 |
-1.6708 |
|
0.5878 |
1.6708 |
1.0180 |
H5 |
1.0180 |
0.5878 |
-1.6708 |
|
0.5878 |
1.6708 |
-1.0180 |
H6 |
0.0000 |
1.2438 |
1.2118 |
|
1.2438 |
-1.2118 |
0.0000 |
H7 |
-1.0772 |
-0.6219 |
1.2118 |
|
-0.6219 |
-1.2118 |
1.0772 |
H8 |
1.0772 |
-0.6219 |
1.2118 |
|
-0.6219 |
-1.2118 |
-1.0772 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9482 |
1.2080 |
1.2080 |
1.2080 |
2.8859 |
2.8859 |
2.8859 |
P2 |
1.9482 |
| 2.5179 |
2.5179 |
2.5179 |
1.4062 |
1.4062 |
1.4062 |
H3 |
1.2080 |
2.5179 |
| 2.0360 |
2.0360 |
3.7633 |
3.1267 |
3.1267 |
H4 |
1.2080 |
2.5179 |
2.0360 |
| 2.0360 |
3.1267 |
3.1267 |
3.7633 |
H5 |
1.2080 |
2.5179 |
2.0360 |
2.0360 |
| 3.1267 |
3.7633 |
3.1267 |
H6 |
2.8859 |
1.4062 |
3.7633 |
3.1267 |
3.1267 |
| 2.1544 |
2.1544 |
H7 |
2.8859 |
1.4062 |
3.1267 |
3.1267 |
3.7633 |
2.1544 |
| 2.1544 |
H8 |
2.8859 |
1.4062 |
3.1267 |
3.7633 |
3.1267 |
2.1544 |
2.1544 |
|
Maximum atom distance is 3.7633Å
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 |
117.804 |
|
B1 |
P2 |
H7 |
117.804 |
B1 |
P2 |
H8 |
117.804 |
|
P2 |
B1 |
H3 |
103.326 |
P2 |
B1 |
H4 |
103.326 |
|
P2 |
B1 |
H5 |
103.326 |
H3 |
B1 |
H4 |
114.854 |
|
H3 |
B1 |
H5 |
114.854 |
H4 |
B1 |
H5 |
114.854 |
|
H6 |
P2 |
H7 |
99.999 |
H6 |
P2 |
H8 |
99.999 |
|
H7 |
P2 |
H8 |
99.999 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.