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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=FULLultrafine/6-31+G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3967 |
|
-1.3967 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5589 |
|
0.5589 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1706 |
-1.6804 |
|
-1.6804 |
-1.0348 |
0.5473 |
H4 |
-1.0138 |
0.5853 |
-1.6804 |
|
-1.6804 |
0.0434 |
-1.1698 |
H5 |
1.0138 |
0.5853 |
-1.6804 |
|
-1.6804 |
0.9914 |
0.6225 |
H6 |
0.0000 |
1.2405 |
1.2136 |
|
1.2136 |
1.0965 |
-0.5800 |
H7 |
-1.0743 |
-0.6202 |
1.2136 |
|
1.2136 |
-1.0506 |
-0.6596 |
H8 |
1.0743 |
-0.6202 |
1.2136 |
|
1.2136 |
-0.0460 |
1.2396 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9556 |
1.2045 |
1.2045 |
1.2045 |
2.8900 |
2.8900 |
2.8900 |
P2 |
1.9556 |
| 2.5269 |
2.5269 |
2.5269 |
1.4026 |
1.4026 |
1.4026 |
H3 |
1.2045 |
2.5269 |
| 2.0275 |
2.0275 |
3.7668 |
3.1356 |
3.1356 |
H4 |
1.2045 |
2.5269 |
2.0275 |
| 2.0275 |
3.1356 |
3.1356 |
3.7668 |
H5 |
1.2045 |
2.5269 |
2.0275 |
2.0275 |
| 3.1356 |
3.7668 |
3.1356 |
H6 |
2.8900 |
1.4026 |
3.7668 |
3.1356 |
3.1356 |
| 2.1486 |
2.1486 |
H7 |
2.8900 |
1.4026 |
3.1356 |
3.1356 |
3.7668 |
2.1486 |
| 2.1486 |
H8 |
2.8900 |
1.4026 |
3.1356 |
3.7668 |
3.1356 |
2.1486 |
2.1486 |
|
Maximum atom distance is 3.7668Å
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 |
117.822 |
|
B1 |
P2 |
H7 |
117.822 |
B1 |
P2 |
H8 |
117.822 |
|
P2 |
B1 |
H3 |
103.627 |
P2 |
B1 |
H4 |
103.627 |
|
P2 |
B1 |
H5 |
103.627 |
H3 |
B1 |
H4 |
114.629 |
|
H3 |
B1 |
H5 |
114.629 |
H4 |
B1 |
H5 |
114.629 |
|
H6 |
P2 |
H7 |
99.977 |
H6 |
P2 |
H8 |
99.977 |
|
H7 |
P2 |
H8 |
99.977 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.