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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=
PBEPBEultrafine/aug-cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3886 |
|
-1.3886 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5509 |
|
0.5509 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1897 |
-1.6746 |
|
-1.6746 |
-0.4769 |
-1.0900 |
H4 |
-1.0303 |
0.5949 |
-1.6746 |
|
-1.6746 |
-0.7055 |
0.9580 |
H5 |
1.0303 |
0.5949 |
-1.6746 |
|
-1.6746 |
1.1824 |
0.1320 |
H6 |
0.0000 |
1.2606 |
1.2346 |
|
1.2346 |
0.5053 |
1.1549 |
H7 |
-1.0917 |
-0.6303 |
1.2346 |
|
1.2346 |
-1.2528 |
-0.1399 |
H8 |
1.0917 |
-0.6303 |
1.2346 |
|
1.2346 |
0.7475 |
-1.0150 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9395 |
1.2236 |
1.2236 |
1.2236 |
2.9103 |
2.9103 |
2.9103 |
P2 |
1.9395 |
| 2.5235 |
2.5235 |
2.5235 |
1.4340 |
1.4340 |
1.4340 |
H3 |
1.2236 |
2.5235 |
| 2.0606 |
2.0606 |
3.8035 |
3.1572 |
3.1572 |
H4 |
1.2236 |
2.5235 |
2.0606 |
| 2.0606 |
3.1572 |
3.1572 |
3.8035 |
H5 |
1.2236 |
2.5235 |
2.0606 |
2.0606 |
| 3.1572 |
3.8035 |
3.1572 |
H6 |
2.9103 |
1.4340 |
3.8035 |
3.1572 |
3.1572 |
| 2.1834 |
2.1834 |
H7 |
2.9103 |
1.4340 |
3.1572 |
3.1572 |
3.8035 |
2.1834 |
| 2.1834 |
H8 |
2.9103 |
1.4340 |
3.1572 |
3.8035 |
3.1572 |
2.1834 |
2.1834 |
|
Maximum atom distance is 3.8035Å
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 |
118.474 |
|
B1 |
P2 |
H7 |
118.474 |
B1 |
P2 |
H8 |
118.474 |
|
P2 |
B1 |
H3 |
103.516 |
P2 |
B1 |
H4 |
103.516 |
|
P2 |
B1 |
H5 |
103.516 |
H3 |
B1 |
H4 |
114.713 |
|
H3 |
B1 |
H5 |
114.713 |
H4 |
B1 |
H5 |
114.713 |
|
H6 |
P2 |
H7 |
99.152 |
H6 |
P2 |
H8 |
99.152 |
|
H7 |
P2 |
H8 |
99.152 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.