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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=
HF/6-311G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4330 |
|
-1.4330 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5771 |
|
0.5771 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1746 |
-1.7136 |
|
-1.7136 |
-1.0378 |
-0.5501 |
H4 |
-1.0172 |
0.5873 |
-1.7136 |
|
-1.7136 |
0.9953 |
-0.6237 |
H5 |
1.0172 |
0.5873 |
-1.7136 |
|
-1.7136 |
0.0425 |
1.1738 |
H6 |
0.0000 |
1.2383 |
1.2167 |
|
1.2167 |
1.0941 |
0.5799 |
H7 |
-1.0724 |
-0.6192 |
1.2167 |
|
1.2167 |
-0.0448 |
-1.2375 |
H8 |
1.0724 |
-0.6192 |
1.2167 |
|
1.2167 |
-1.0493 |
0.6576 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0101 |
1.2077 |
1.2077 |
1.2077 |
2.9248 |
2.9248 |
2.9248 |
P2 |
2.0101 |
| 2.5743 |
2.5743 |
2.5743 |
1.3937 |
1.3937 |
1.3937 |
H3 |
1.2077 |
2.5743 |
| 2.0345 |
2.0345 |
3.7959 |
3.1694 |
3.1694 |
H4 |
1.2077 |
2.5743 |
2.0345 |
| 2.0345 |
3.1694 |
3.1694 |
3.7959 |
H5 |
1.2077 |
2.5743 |
2.0345 |
2.0345 |
| 3.1694 |
3.7959 |
3.1694 |
H6 |
2.9248 |
1.3937 |
3.7959 |
3.1694 |
3.1694 |
| 2.1448 |
2.1448 |
H7 |
2.9248 |
1.3937 |
3.1694 |
3.1694 |
3.7959 |
2.1448 |
| 2.1448 |
H8 |
2.9248 |
1.3937 |
3.1694 |
3.7959 |
3.1694 |
2.1448 |
2.1448 |
|
Maximum atom distance is 3.7959Å
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 |
117.316 |
|
B1 |
P2 |
H7 |
117.316 |
B1 |
P2 |
H8 |
117.316 |
|
P2 |
B1 |
H3 |
103.435 |
P2 |
B1 |
H4 |
103.435 |
|
P2 |
B1 |
H5 |
103.435 |
H3 |
B1 |
H4 |
114.773 |
|
H3 |
B1 |
H5 |
114.773 |
H4 |
B1 |
H5 |
114.773 |
|
H6 |
P2 |
H7 |
100.610 |
H6 |
P2 |
H8 |
100.610 |
|
H7 |
P2 |
H8 |
100.610 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.