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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=
B97D3/3-21G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4633 |
|
-1.4633 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5826 |
|
0.5826 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1857 |
-1.7308 |
|
-1.7308 |
0.0359 |
-1.1851 |
H4 |
-1.0268 |
0.5928 |
-1.7308 |
|
-1.7308 |
-1.0443 |
0.5615 |
H5 |
1.0268 |
0.5928 |
-1.7308 |
|
-1.7308 |
1.0084 |
0.6237 |
H6 |
0.0000 |
1.2631 |
1.2565 |
|
1.2565 |
-0.0383 |
1.2625 |
H7 |
-1.0938 |
-0.6315 |
1.2565 |
|
1.2565 |
-1.0742 |
-0.6644 |
H8 |
1.0938 |
-0.6315 |
1.2565 |
|
1.2565 |
1.1125 |
-0.5981 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0460 |
1.2155 |
1.2155 |
1.2155 |
2.9988 |
2.9988 |
2.9988 |
P2 |
2.0460 |
| 2.5996 |
2.5996 |
2.5996 |
1.4316 |
1.4316 |
1.4316 |
H3 |
1.2155 |
2.5996 |
| 2.0536 |
2.0536 |
3.8627 |
3.2292 |
3.2292 |
H4 |
1.2155 |
2.5996 |
2.0536 |
| 2.0536 |
3.2292 |
3.2292 |
3.8627 |
H5 |
1.2155 |
2.5996 |
2.0536 |
2.0536 |
| 3.2292 |
3.8627 |
3.2292 |
H6 |
2.9988 |
1.4316 |
3.8627 |
3.2292 |
3.2292 |
| 2.1877 |
2.1877 |
H7 |
2.9988 |
1.4316 |
3.2292 |
3.2292 |
3.8627 |
2.1877 |
| 2.1877 |
H8 |
2.9988 |
1.4316 |
3.2292 |
3.8627 |
3.2292 |
2.1877 |
2.1877 |
|
Maximum atom distance is 3.8627Å
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 |
118.079 |
|
B1 |
P2 |
H7 |
118.079 |
B1 |
P2 |
H8 |
118.079 |
|
P2 |
B1 |
H3 |
102.713 |
P2 |
B1 |
H4 |
102.713 |
|
P2 |
B1 |
H5 |
102.713 |
H3 |
B1 |
H4 |
115.300 |
|
H3 |
B1 |
H5 |
115.300 |
H4 |
B1 |
H5 |
115.300 |
|
H6 |
P2 |
H7 |
99.653 |
H6 |
P2 |
H8 |
99.653 |
|
H7 |
P2 |
H8 |
99.653 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.