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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=
wB97X-D/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 |
-1.3960 |
|
-1.3960 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5581 |
|
0.5581 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1766 |
-1.6828 |
|
-1.6828 |
-1.0400 |
0.5501 |
H4 |
-1.0189 |
0.5883 |
-1.6828 |
|
-1.6828 |
0.0436 |
-1.1758 |
H5 |
1.0189 |
0.5883 |
-1.6828 |
|
-1.6828 |
0.9964 |
0.6256 |
H6 |
0.0000 |
1.2402 |
1.2188 |
|
1.2188 |
1.0963 |
-0.5799 |
H7 |
-1.0741 |
-0.6201 |
1.2188 |
|
1.2188 |
-1.0503 |
-0.6595 |
H8 |
1.0741 |
-0.6201 |
1.2188 |
|
1.2188 |
-0.0460 |
1.2394 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9541 |
1.2110 |
1.2110 |
1.2110 |
2.8939 |
2.8939 |
2.8939 |
P2 |
1.9541 |
| 2.5310 |
2.5310 |
2.5310 |
1.4052 |
1.4052 |
1.4052 |
H3 |
1.2110 |
2.5310 |
| 2.0379 |
2.0379 |
3.7762 |
3.1436 |
3.1436 |
H4 |
1.2110 |
2.5310 |
2.0379 |
| 2.0379 |
3.1436 |
3.1436 |
3.7762 |
H5 |
1.2110 |
2.5310 |
2.0379 |
2.0379 |
| 3.1436 |
3.7762 |
3.1436 |
H6 |
2.8939 |
1.4052 |
3.7762 |
3.1436 |
3.1436 |
| 2.1481 |
2.1481 |
H7 |
2.8939 |
1.4052 |
3.1436 |
3.1436 |
3.7762 |
2.1481 |
| 2.1481 |
H8 |
2.8939 |
1.4052 |
3.1436 |
3.7762 |
3.1436 |
2.1481 |
2.1481 |
|
Maximum atom distance is 3.7762Å
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 |
118.043 |
|
B1 |
P2 |
H7 |
118.043 |
B1 |
P2 |
H8 |
118.043 |
|
P2 |
B1 |
H3 |
103.701 |
P2 |
B1 |
H4 |
103.701 |
|
P2 |
B1 |
H5 |
103.701 |
H3 |
B1 |
H4 |
114.573 |
|
H3 |
B1 |
H5 |
114.573 |
H4 |
B1 |
H5 |
114.573 |
|
H6 |
P2 |
H7 |
99.699 |
H6 |
P2 |
H8 |
99.699 |
|
H7 |
P2 |
H8 |
99.699 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.