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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=
B3LYP/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3992 |
|
-1.3992 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5581 |
|
0.5581 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1712 |
-1.6828 |
|
-1.6828 |
-1.0087 |
-0.5952 |
H4 |
-1.0143 |
0.5856 |
-1.6828 |
|
-1.6828 |
1.0199 |
-0.5760 |
H5 |
1.0143 |
0.5856 |
-1.6828 |
|
-1.6828 |
-0.0111 |
1.1712 |
H6 |
0.0000 |
1.2473 |
1.2240 |
|
1.2240 |
1.0742 |
0.6339 |
H7 |
-1.0802 |
-0.6236 |
1.2240 |
|
1.2240 |
0.0119 |
-1.2472 |
H8 |
1.0802 |
-0.6236 |
1.2240 |
|
1.2240 |
-1.0861 |
0.6133 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9573 |
1.2051 |
1.2051 |
1.2051 |
2.9046 |
2.9046 |
2.9046 |
P2 |
1.9573 |
| 2.5285 |
2.5285 |
2.5285 |
1.4139 |
1.4139 |
1.4139 |
H3 |
1.2051 |
2.5285 |
| 2.0287 |
2.0287 |
3.7814 |
3.1490 |
3.1490 |
H4 |
1.2051 |
2.5285 |
2.0287 |
| 2.0287 |
3.1490 |
3.1490 |
3.7814 |
H5 |
1.2051 |
2.5285 |
2.0287 |
2.0287 |
| 3.1490 |
3.7814 |
3.1490 |
H6 |
2.9046 |
1.4139 |
3.7814 |
3.1490 |
3.1490 |
| 2.1603 |
2.1603 |
H7 |
2.9046 |
1.4139 |
3.1490 |
3.1490 |
3.7814 |
2.1603 |
| 2.1603 |
H8 |
2.9046 |
1.4139 |
3.1490 |
3.7814 |
3.1490 |
2.1603 |
2.1603 |
|
Maximum atom distance is 3.7814Å
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 |
118.097 |
|
B1 |
P2 |
H7 |
118.097 |
B1 |
P2 |
H8 |
118.097 |
|
P2 |
B1 |
H3 |
103.611 |
P2 |
B1 |
H4 |
103.611 |
|
P2 |
B1 |
H5 |
103.611 |
H3 |
B1 |
H4 |
114.641 |
|
H3 |
B1 |
H5 |
114.641 |
H4 |
B1 |
H5 |
114.641 |
|
H6 |
P2 |
H7 |
99.630 |
H6 |
P2 |
H8 |
99.630 |
|
H7 |
P2 |
H8 |
99.630 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.