|
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=
B97D3/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4031 |
|
-1.4031 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5586 |
|
0.5586 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1837 |
-1.6850 |
|
-1.6850 |
1.1837 |
-0.0000 |
H4 |
-1.0251 |
0.5918 |
-1.6850 |
|
-1.6850 |
-0.5918 |
1.0251 |
H5 |
1.0251 |
0.5918 |
-1.6850 |
|
-1.6850 |
-0.5918 |
-1.0251 |
H6 |
0.0000 |
1.2472 |
1.2305 |
|
1.2305 |
-1.2472 |
0.0000 |
H7 |
-1.0801 |
-0.6236 |
1.2305 |
|
1.2305 |
0.6236 |
1.0801 |
H8 |
1.0801 |
-0.6236 |
1.2305 |
|
1.2305 |
0.6236 |
-1.0801 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9617 |
1.2168 |
1.2168 |
1.2168 |
2.9140 |
2.9140 |
2.9140 |
P2 |
1.9617 |
| 2.5366 |
2.5366 |
2.5366 |
1.4167 |
1.4167 |
1.4167 |
H3 |
1.2168 |
2.5366 |
| 2.0502 |
2.0502 |
3.7959 |
3.1591 |
3.1591 |
H4 |
1.2168 |
2.5366 |
2.0502 |
| 2.0502 |
3.1591 |
3.1591 |
3.7959 |
H5 |
1.2168 |
2.5366 |
2.0502 |
2.0502 |
| 3.1591 |
3.7959 |
3.1591 |
H6 |
2.9140 |
1.4167 |
3.7959 |
3.1591 |
3.1591 |
| 2.1603 |
2.1603 |
H7 |
2.9140 |
1.4167 |
3.1591 |
3.1591 |
3.7959 |
2.1603 |
| 2.1603 |
H8 |
2.9140 |
1.4167 |
3.1591 |
3.7959 |
3.1591 |
2.1603 |
2.1603 |
|
Maximum atom distance is 3.7959Å
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 |
118.310 |
|
B1 |
P2 |
H7 |
118.310 |
B1 |
P2 |
H8 |
118.310 |
|
P2 |
B1 |
H3 |
103.393 |
P2 |
B1 |
H4 |
103.393 |
|
P2 |
B1 |
H5 |
103.393 |
H3 |
B1 |
H4 |
114.804 |
|
H3 |
B1 |
H5 |
114.804 |
H4 |
B1 |
H5 |
114.804 |
|
H6 |
P2 |
H7 |
99.360 |
H6 |
P2 |
H8 |
99.360 |
|
H7 |
P2 |
H8 |
99.360 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.