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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=
BLYP/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 |
-1.4099 |
|
-1.4099 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5593 |
|
0.5593 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1815 |
-1.6922 |
|
-1.6922 |
-0.7089 |
-0.9452 |
H4 |
-1.0232 |
0.5908 |
-1.6922 |
|
-1.6922 |
-0.4641 |
1.0866 |
H5 |
1.0232 |
0.5908 |
-1.6922 |
|
-1.6922 |
1.1731 |
-0.1413 |
H6 |
0.0000 |
1.2474 |
1.2457 |
|
1.2457 |
0.7484 |
0.9979 |
H7 |
-1.0802 |
-0.6237 |
1.2457 |
|
1.2457 |
-1.2384 |
0.1492 |
H8 |
1.0802 |
-0.6237 |
1.2457 |
|
1.2457 |
0.4900 |
-1.1471 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9692 |
1.2148 |
1.2148 |
1.2148 |
2.9340 |
2.9340 |
2.9340 |
P2 |
1.9692 |
| 2.5426 |
2.5426 |
2.5426 |
1.4237 |
1.4237 |
1.4237 |
H3 |
1.2148 |
2.5426 |
| 2.0465 |
2.0465 |
3.8119 |
3.1794 |
3.1794 |
H4 |
1.2148 |
2.5426 |
2.0465 |
| 2.0465 |
3.1794 |
3.1794 |
3.8119 |
H5 |
1.2148 |
2.5426 |
2.0465 |
2.0465 |
| 3.1794 |
3.8119 |
3.1794 |
H6 |
2.9340 |
1.4237 |
3.8119 |
3.1794 |
3.1794 |
| 2.1605 |
2.1605 |
H7 |
2.9340 |
1.4237 |
3.1794 |
3.1794 |
3.8119 |
2.1605 |
| 2.1605 |
H8 |
2.9340 |
1.4237 |
3.1794 |
3.8119 |
3.1794 |
2.1605 |
2.1605 |
|
Maximum atom distance is 3.8119Å
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 |
118.822 |
|
B1 |
P2 |
H7 |
118.822 |
B1 |
P2 |
H8 |
118.822 |
|
P2 |
B1 |
H3 |
103.434 |
P2 |
B1 |
H4 |
103.434 |
|
P2 |
B1 |
H5 |
103.434 |
H3 |
B1 |
H4 |
114.774 |
|
H3 |
B1 |
H5 |
114.774 |
H4 |
B1 |
H5 |
114.774 |
|
H6 |
P2 |
H7 |
98.707 |
H6 |
P2 |
H8 |
98.707 |
|
H7 |
P2 |
H8 |
98.707 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.