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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=
BLYP/6-31G(2df,p)
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4047 |
|
-1.4047 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5565 |
|
0.5565 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1797 |
-1.6825 |
|
-1.6825 |
-0.3519 |
-1.1260 |
H4 |
-1.0216 |
0.5898 |
-1.6825 |
|
-1.6825 |
-0.7992 |
0.8677 |
H5 |
1.0216 |
0.5898 |
-1.6825 |
|
-1.6825 |
1.1511 |
0.2583 |
H6 |
0.0000 |
1.2456 |
1.2413 |
|
1.2413 |
0.3715 |
1.1889 |
H7 |
-1.0787 |
-0.6228 |
1.2413 |
|
1.2413 |
-1.2153 |
-0.2727 |
H8 |
1.0787 |
-0.6228 |
1.2413 |
|
1.2413 |
0.8438 |
-0.9162 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9611 |
1.2120 |
1.2120 |
1.2120 |
2.9244 |
2.9244 |
2.9244 |
P2 |
1.9611 |
| 2.5308 |
2.5308 |
2.5308 |
1.4214 |
1.4214 |
1.4214 |
H3 |
1.2120 |
2.5308 |
| 2.0433 |
2.0433 |
3.7987 |
3.1658 |
3.1658 |
H4 |
1.2120 |
2.5308 |
2.0433 |
| 2.0433 |
3.1658 |
3.1658 |
3.7987 |
H5 |
1.2120 |
2.5308 |
2.0433 |
2.0433 |
| 3.1658 |
3.7987 |
3.1658 |
H6 |
2.9244 |
1.4214 |
3.7987 |
3.1658 |
3.1658 |
| 2.1574 |
2.1574 |
H7 |
2.9244 |
1.4214 |
3.1658 |
3.1658 |
3.7987 |
2.1574 |
| 2.1574 |
H8 |
2.9244 |
1.4214 |
3.1658 |
3.7987 |
3.1658 |
2.1574 |
2.1574 |
|
Maximum atom distance is 3.7987Å
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 |
118.801 |
|
B1 |
P2 |
H7 |
118.801 |
B1 |
P2 |
H8 |
118.801 |
|
P2 |
B1 |
H3 |
103.255 |
P2 |
B1 |
H4 |
103.255 |
|
P2 |
B1 |
H5 |
103.255 |
H3 |
B1 |
H4 |
114.907 |
|
H3 |
B1 |
H5 |
114.907 |
H4 |
B1 |
H5 |
114.907 |
|
H6 |
P2 |
H7 |
98.734 |
H6 |
P2 |
H8 |
98.734 |
|
H7 |
P2 |
H8 |
98.734 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.