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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=
PBEPBEultrafine/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 |
-1.3803 |
|
-1.3803 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5463 |
|
0.5463 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1823 |
-1.6634 |
|
-1.6634 |
0.3956 |
-1.1142 |
H4 |
-1.0239 |
0.5912 |
-1.6634 |
|
-1.6634 |
-1.1627 |
0.2145 |
H5 |
1.0239 |
0.5912 |
-1.6634 |
|
-1.6634 |
0.7671 |
0.8997 |
H6 |
0.0000 |
1.2468 |
1.2326 |
|
1.2326 |
-0.4171 |
1.1749 |
H7 |
-1.0797 |
-0.6234 |
1.2326 |
|
1.2326 |
-0.8089 |
-0.9487 |
H8 |
1.0797 |
-0.6234 |
1.2326 |
|
1.2326 |
1.2261 |
-0.2262 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9266 |
1.2157 |
1.2157 |
1.2157 |
2.8952 |
2.8952 |
2.8952 |
P2 |
1.9266 |
| 2.5061 |
2.5061 |
2.5061 |
1.4232 |
1.4232 |
1.4232 |
H3 |
1.2157 |
2.5061 |
| 2.0479 |
2.0479 |
3.7799 |
3.1409 |
3.1409 |
H4 |
1.2157 |
2.5061 |
2.0479 |
| 2.0479 |
3.1409 |
3.1409 |
3.7799 |
H5 |
1.2157 |
2.5061 |
2.0479 |
2.0479 |
| 3.1409 |
3.7799 |
3.1409 |
H6 |
2.8952 |
1.4232 |
3.7799 |
3.1409 |
3.1409 |
| 2.1595 |
2.1595 |
H7 |
2.8952 |
1.4232 |
3.1409 |
3.1409 |
3.7799 |
2.1595 |
| 2.1595 |
H8 |
2.8952 |
1.4232 |
3.1409 |
3.7799 |
3.1409 |
2.1595 |
2.1595 |
|
Maximum atom distance is 3.7799Å
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 |
118.834 |
|
B1 |
P2 |
H7 |
118.834 |
B1 |
P2 |
H8 |
118.834 |
|
P2 |
B1 |
H3 |
103.463 |
P2 |
B1 |
H4 |
103.463 |
|
P2 |
B1 |
H5 |
103.463 |
H3 |
B1 |
H4 |
114.752 |
|
H3 |
B1 |
H5 |
114.752 |
H4 |
B1 |
H5 |
114.752 |
|
H6 |
P2 |
H7 |
98.692 |
H6 |
P2 |
H8 |
98.692 |
|
H7 |
P2 |
H8 |
98.692 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.