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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/6-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4668 |
|
0.0000 |
1.4668 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5867 |
|
0.0000 |
-0.5867 |
-0.0000 |
H3 |
0.0000 |
-1.1746 |
-1.7388 |
|
-1.1746 |
1.7388 |
0.0000 |
H4 |
-1.0173 |
0.5873 |
-1.7388 |
|
0.5873 |
1.7388 |
1.0173 |
H5 |
1.0173 |
0.5873 |
-1.7388 |
|
0.5873 |
1.7388 |
-1.0173 |
H6 |
0.0000 |
1.2629 |
1.2501 |
|
1.2629 |
-1.2501 |
-0.0000 |
H7 |
-1.0937 |
-0.6315 |
1.2501 |
|
-0.6315 |
-1.2501 |
1.0937 |
H8 |
1.0937 |
-0.6315 |
1.2501 |
|
-0.6315 |
-1.2501 |
-1.0937 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0535 |
1.2057 |
1.2057 |
1.2057 |
2.9961 |
2.9961 |
2.9961 |
P2 |
2.0535 |
| 2.6053 |
2.6053 |
2.6053 |
1.4266 |
1.4266 |
1.4266 |
H3 |
1.2057 |
2.6053 |
| 2.0345 |
2.0345 |
3.8569 |
3.2288 |
3.2288 |
H4 |
1.2057 |
2.6053 |
2.0345 |
| 2.0345 |
3.2288 |
3.2288 |
3.8569 |
H5 |
1.2057 |
2.6053 |
2.0345 |
2.0345 |
| 3.2288 |
3.8569 |
3.2288 |
H6 |
2.9961 |
1.4266 |
3.8569 |
3.2288 |
3.2288 |
| 2.1875 |
2.1875 |
H7 |
2.9961 |
1.4266 |
3.2288 |
3.2288 |
3.8569 |
2.1875 |
| 2.1875 |
H8 |
2.9961 |
1.4266 |
3.2288 |
3.8569 |
3.2288 |
2.1875 |
2.1875 |
|
Maximum atom distance is 3.8569Å
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 |
117.714 |
|
B1 |
P2 |
H7 |
117.714 |
B1 |
P2 |
H8 |
117.714 |
|
P2 |
B1 |
H3 |
103.041 |
P2 |
B1 |
H4 |
103.041 |
|
P2 |
B1 |
H5 |
103.041 |
H3 |
B1 |
H4 |
115.064 |
|
H3 |
B1 |
H5 |
115.064 |
H4 |
B1 |
H5 |
115.064 |
|
H6 |
P2 |
H7 |
100.112 |
H6 |
P2 |
H8 |
100.112 |
|
H7 |
P2 |
H8 |
100.112 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.