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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=
mPW1PW91/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3854 |
|
-1.3854 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5527 |
|
0.5527 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1746 |
-1.6745 |
|
-1.6745 |
0.8306 |
-0.8306 |
H4 |
-1.0172 |
0.5873 |
-1.6745 |
|
-1.6745 |
-1.1346 |
-0.3040 |
H5 |
1.0172 |
0.5873 |
-1.6745 |
|
-1.6745 |
0.3040 |
1.1346 |
H6 |
0.0000 |
1.2395 |
1.2202 |
|
1.2202 |
-0.8765 |
0.8765 |
H7 |
-1.0735 |
-0.6198 |
1.2202 |
|
1.2202 |
-0.3208 |
-1.1973 |
H8 |
1.0735 |
-0.6198 |
1.2202 |
|
1.2202 |
1.1973 |
0.3208 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9381 |
1.2097 |
1.2097 |
1.2097 |
2.8854 |
2.8854 |
2.8854 |
P2 |
1.9381 |
| 2.5179 |
2.5179 |
2.5179 |
1.4078 |
1.4078 |
1.4078 |
H3 |
1.2097 |
2.5179 |
| 2.0345 |
2.0345 |
3.7692 |
3.1368 |
3.1368 |
H4 |
1.2097 |
2.5179 |
2.0345 |
| 2.0345 |
3.1368 |
3.1368 |
3.7692 |
H5 |
1.2097 |
2.5179 |
2.0345 |
2.0345 |
| 3.1368 |
3.7692 |
3.1368 |
H6 |
2.8854 |
1.4078 |
3.7692 |
3.1368 |
3.1368 |
| 2.1470 |
2.1470 |
H7 |
2.8854 |
1.4078 |
3.1368 |
3.1368 |
3.7692 |
2.1470 |
| 2.1470 |
H8 |
2.8854 |
1.4078 |
3.1368 |
3.7692 |
3.1368 |
2.1470 |
2.1470 |
|
Maximum atom distance is 3.7692Å
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 |
118.302 |
|
B1 |
P2 |
H7 |
118.302 |
B1 |
P2 |
H8 |
118.302 |
|
P2 |
B1 |
H3 |
103.827 |
P2 |
B1 |
H4 |
103.827 |
|
P2 |
B1 |
H5 |
103.827 |
H3 |
B1 |
H4 |
114.477 |
|
H3 |
B1 |
H5 |
114.477 |
H4 |
B1 |
H5 |
114.477 |
|
H6 |
P2 |
H7 |
99.370 |
H6 |
P2 |
H8 |
99.370 |
|
H7 |
P2 |
H8 |
99.370 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.