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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=
B2PLYP=FULL/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3974 |
|
-1.3974 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5583 |
|
0.5583 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1695 |
-1.6792 |
|
-1.6792 |
0.0747 |
-1.1671 |
H4 |
-1.0128 |
0.5847 |
-1.6792 |
|
-1.6792 |
-1.0481 |
0.5189 |
H5 |
1.0128 |
0.5847 |
-1.6792 |
|
-1.6792 |
0.9734 |
0.6482 |
H6 |
0.0000 |
1.2446 |
1.2166 |
|
1.2166 |
-0.0795 |
1.2420 |
H7 |
-1.0778 |
-0.6223 |
1.2166 |
|
1.2166 |
-1.0359 |
-0.6898 |
H8 |
1.0778 |
-0.6223 |
1.2166 |
|
1.2166 |
1.1154 |
-0.5522 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9557 |
1.2030 |
1.2030 |
1.2030 |
2.8951 |
2.8951 |
2.8951 |
P2 |
1.9557 |
| 2.5247 |
2.5247 |
2.5247 |
1.4079 |
1.4079 |
1.4079 |
H3 |
1.2030 |
2.5247 |
| 2.0256 |
2.0256 |
3.7700 |
3.1379 |
3.1379 |
H4 |
1.2030 |
2.5247 |
2.0256 |
| 2.0256 |
3.1379 |
3.1379 |
3.7700 |
H5 |
1.2030 |
2.5247 |
2.0256 |
2.0256 |
| 3.1379 |
3.7700 |
3.1379 |
H6 |
2.8951 |
1.4079 |
3.7700 |
3.1379 |
3.1379 |
| 2.1557 |
2.1557 |
H7 |
2.8951 |
1.4079 |
3.1379 |
3.1379 |
3.7700 |
2.1557 |
| 2.1557 |
H8 |
2.8951 |
1.4079 |
3.1379 |
3.7700 |
3.1379 |
2.1557 |
2.1557 |
|
Maximum atom distance is 3.7700Å
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 |
117.874 |
|
B1 |
P2 |
H7 |
117.874 |
B1 |
P2 |
H8 |
117.874 |
|
P2 |
B1 |
H3 |
103.548 |
P2 |
B1 |
H4 |
103.548 |
|
P2 |
B1 |
H5 |
103.548 |
H3 |
B1 |
H4 |
114.688 |
|
H3 |
B1 |
H5 |
114.688 |
H4 |
B1 |
H5 |
114.688 |
|
H6 |
P2 |
H7 |
99.911 |
H6 |
P2 |
H8 |
99.911 |
|
H7 |
P2 |
H8 |
99.911 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.