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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/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 |
-1.3989 |
|
-1.3989 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5585 |
|
0.5585 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1771 |
-1.6986 |
|
-1.6986 |
-1.1167 |
-0.3722 |
H4 |
-1.0194 |
0.5886 |
-1.6986 |
|
-1.6986 |
0.8807 |
-0.7810 |
H5 |
1.0194 |
0.5886 |
-1.6986 |
|
-1.6986 |
0.2360 |
1.1532 |
H6 |
0.0000 |
1.2467 |
1.2376 |
|
1.2376 |
1.1827 |
0.3942 |
H7 |
-1.0797 |
-0.6233 |
1.2376 |
|
1.2376 |
-0.2499 |
-1.2214 |
H8 |
1.0797 |
-0.6233 |
1.2376 |
|
1.2376 |
-0.9328 |
0.8271 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9574 |
1.2147 |
1.2147 |
1.2147 |
2.9164 |
2.9164 |
2.9164 |
P2 |
1.9574 |
| 2.5456 |
2.5456 |
2.5456 |
1.4196 |
1.4196 |
1.4196 |
H3 |
1.2147 |
2.5456 |
| 2.0389 |
2.0389 |
3.8073 |
3.1770 |
3.1770 |
H4 |
1.2147 |
2.5456 |
2.0389 |
| 2.0389 |
3.1770 |
3.1770 |
3.8073 |
H5 |
1.2147 |
2.5456 |
2.0389 |
2.0389 |
| 3.1770 |
3.8073 |
3.1770 |
H6 |
2.9164 |
1.4196 |
3.8073 |
3.1770 |
3.1770 |
| 2.1593 |
2.1593 |
H7 |
2.9164 |
1.4196 |
3.1770 |
3.1770 |
3.8073 |
2.1593 |
| 2.1593 |
H8 |
2.9164 |
1.4196 |
3.1770 |
3.8073 |
3.1770 |
2.1593 |
2.1593 |
|
Maximum atom distance is 3.8073Å
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 |
118.577 |
|
B1 |
P2 |
H7 |
118.577 |
B1 |
P2 |
H8 |
118.577 |
|
P2 |
B1 |
H3 |
104.281 |
P2 |
B1 |
H4 |
104.281 |
|
P2 |
B1 |
H5 |
104.281 |
H3 |
B1 |
H4 |
114.125 |
|
H3 |
B1 |
H5 |
114.125 |
H4 |
B1 |
H5 |
114.125 |
|
H6 |
P2 |
H7 |
99.021 |
H6 |
P2 |
H8 |
99.021 |
|
H7 |
P2 |
H8 |
99.021 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.