|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BH3PH3 (borane phosphine)
1A1 C3V
1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=
wB97X-D/CEP-121G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4716 |
|
0.0000 |
1.4716 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5877 |
|
0.0000 |
-0.5877 |
0.0000 |
H3 |
0.0000 |
-1.1802 |
-1.7461 |
|
-1.1802 |
1.7461 |
-0.0000 |
H4 |
-1.0221 |
0.5901 |
-1.7461 |
|
0.5901 |
1.7461 |
1.0221 |
H5 |
1.0221 |
0.5901 |
-1.7461 |
|
0.5901 |
1.7461 |
-1.0221 |
H6 |
0.0000 |
1.2678 |
1.2601 |
|
1.2678 |
-1.2601 |
0.0000 |
H7 |
-1.0980 |
-0.6339 |
1.2601 |
|
-0.6339 |
-1.2601 |
1.0980 |
H8 |
1.0980 |
-0.6339 |
1.2601 |
|
-0.6339 |
-1.2601 |
-1.0980 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0593 |
1.2117 |
1.2117 |
1.2117 |
3.0115 |
3.0115 |
3.0115 |
P2 |
2.0593 |
| 2.6153 |
2.6153 |
2.6153 |
1.4351 |
1.4351 |
1.4351 |
H3 |
1.2117 |
2.6153 |
| 2.0442 |
2.0442 |
3.8768 |
3.2467 |
3.2467 |
H4 |
1.2117 |
2.6153 |
2.0442 |
| 2.0442 |
3.2467 |
3.2467 |
3.8768 |
H5 |
1.2117 |
2.6153 |
2.0442 |
2.0442 |
| 3.2467 |
3.8768 |
3.2467 |
H6 |
3.0115 |
1.4351 |
3.8768 |
3.2467 |
3.2467 |
| 2.1959 |
2.1959 |
H7 |
3.0115 |
1.4351 |
3.2467 |
3.2467 |
3.8768 |
2.1959 |
| 2.1959 |
H8 |
3.0115 |
1.4351 |
3.2467 |
3.8768 |
3.2467 |
2.1959 |
2.1959 |
|
Maximum atom distance is 3.8768Å
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 |
117.937 |
|
B1 |
P2 |
H7 |
117.937 |
B1 |
P2 |
H8 |
117.937 |
|
P2 |
B1 |
H3 |
103.094 |
P2 |
B1 |
H4 |
103.094 |
|
P2 |
B1 |
H5 |
103.094 |
H3 |
B1 |
H4 |
115.025 |
|
H3 |
B1 |
H5 |
115.025 |
H4 |
B1 |
H5 |
115.025 |
|
H6 |
P2 |
H7 |
99.832 |
H6 |
P2 |
H8 |
99.832 |
|
H7 |
P2 |
H8 |
99.832 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.