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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=
HSEh1PBE/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3742 |
|
-1.3742 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5513 |
|
0.5513 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1721 |
-1.6824 |
|
-1.6824 |
1.1721 |
-0.0000 |
H4 |
-1.0150 |
0.5860 |
-1.6824 |
|
-1.6824 |
-0.5860 |
1.0150 |
H5 |
1.0150 |
0.5860 |
-1.6824 |
|
-1.6824 |
-0.5860 |
-1.0150 |
H6 |
0.0000 |
1.2420 |
1.2161 |
|
1.2161 |
-1.2420 |
0.0000 |
H7 |
-1.0756 |
-0.6210 |
1.2161 |
|
1.2161 |
0.6210 |
1.0756 |
H8 |
1.0756 |
-0.6210 |
1.2161 |
|
1.2161 |
0.6210 |
-1.0756 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9256 |
1.2119 |
1.2119 |
1.2119 |
2.8727 |
2.8727 |
2.8727 |
P2 |
1.9256 |
| 2.5225 |
2.5225 |
2.5225 |
1.4087 |
1.4087 |
1.4087 |
H3 |
1.2119 |
2.5225 |
| 2.0301 |
2.0301 |
3.7721 |
3.1404 |
3.1404 |
H4 |
1.2119 |
2.5225 |
2.0301 |
| 2.0301 |
3.1404 |
3.1404 |
3.7721 |
H5 |
1.2119 |
2.5225 |
2.0301 |
2.0301 |
| 3.1404 |
3.7721 |
3.1404 |
H6 |
2.8727 |
1.4087 |
3.7721 |
3.1404 |
3.1404 |
| 2.1512 |
2.1512 |
H7 |
2.8727 |
1.4087 |
3.1404 |
3.1404 |
3.7721 |
2.1512 |
| 2.1512 |
H8 |
2.8727 |
1.4087 |
3.1404 |
3.7721 |
3.1404 |
2.1512 |
2.1512 |
|
Maximum atom distance is 3.7721Å
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 |
118.159 |
|
B1 |
P2 |
H7 |
118.159 |
B1 |
P2 |
H8 |
118.159 |
|
P2 |
B1 |
H3 |
104.731 |
P2 |
B1 |
H4 |
104.731 |
|
P2 |
B1 |
H5 |
104.731 |
H3 |
B1 |
H4 |
113.767 |
|
H3 |
B1 |
H5 |
113.767 |
H4 |
B1 |
H5 |
113.767 |
|
H6 |
P2 |
H7 |
99.552 |
H6 |
P2 |
H8 |
99.552 |
|
H7 |
P2 |
H8 |
99.552 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.