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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/6-31G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3973 |
|
-1.3973 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5581 |
|
0.5581 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1698 |
-1.6788 |
|
-1.6788 |
1.1698 |
-0.0000 |
H4 |
-1.0131 |
0.5849 |
-1.6788 |
|
-1.6788 |
-0.5849 |
1.0131 |
H5 |
1.0131 |
0.5849 |
-1.6788 |
|
-1.6788 |
-0.5849 |
-1.0131 |
H6 |
0.0000 |
1.2386 |
1.2174 |
|
1.2174 |
-1.2386 |
0.0000 |
H7 |
-1.0727 |
-0.6193 |
1.2174 |
|
1.2174 |
0.6193 |
1.0727 |
H8 |
1.0727 |
-0.6193 |
1.2174 |
|
1.2174 |
0.6193 |
-1.0727 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9553 |
1.2032 |
1.2032 |
1.2032 |
2.8932 |
2.8932 |
2.8932 |
P2 |
1.9553 |
| 2.5243 |
2.5243 |
2.5243 |
1.4031 |
1.4031 |
1.4031 |
H3 |
1.2032 |
2.5243 |
| 2.0262 |
2.0262 |
3.7667 |
3.1371 |
3.1371 |
H4 |
1.2032 |
2.5243 |
2.0262 |
| 2.0262 |
3.1371 |
3.1371 |
3.7667 |
H5 |
1.2032 |
2.5243 |
2.0262 |
2.0262 |
| 3.1371 |
3.7667 |
3.1371 |
H6 |
2.8932 |
1.4031 |
3.7667 |
3.1371 |
3.1371 |
| 2.1453 |
2.1453 |
H7 |
2.8932 |
1.4031 |
3.1371 |
3.1371 |
3.7667 |
2.1453 |
| 2.1453 |
H8 |
2.8932 |
1.4031 |
3.1371 |
3.7667 |
3.1371 |
2.1453 |
2.1453 |
|
Maximum atom distance is 3.7667Å
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 |
118.026 |
|
B1 |
P2 |
H7 |
118.026 |
B1 |
P2 |
H8 |
118.026 |
|
P2 |
B1 |
H3 |
103.531 |
P2 |
B1 |
H4 |
103.531 |
|
P2 |
B1 |
H5 |
103.531 |
H3 |
B1 |
H4 |
114.701 |
|
H3 |
B1 |
H5 |
114.701 |
H4 |
B1 |
H5 |
114.701 |
|
H6 |
P2 |
H7 |
99.719 |
H6 |
P2 |
H8 |
99.719 |
|
H7 |
P2 |
H8 |
99.719 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.