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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=
G4
This model chemistry uses a geometry from
B3LYP/6-31G(2df,p)
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3954 |
|
-1.3954 |
-0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5549 |
|
0.5549 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1736 |
-1.6748 |
|
-1.6748 |
1.1736 |
-0.0000 |
H4 |
-1.0164 |
0.5868 |
-1.6748 |
|
-1.6748 |
-0.5868 |
1.0164 |
H5 |
1.0164 |
0.5868 |
-1.6748 |
|
-1.6748 |
-0.5868 |
-1.0164 |
H6 |
0.0000 |
1.2407 |
1.2260 |
|
1.2260 |
-1.2407 |
0.0000 |
H7 |
-1.0745 |
-0.6204 |
1.2260 |
|
1.2260 |
0.6204 |
1.0745 |
H8 |
1.0745 |
-0.6204 |
1.2260 |
|
1.2260 |
0.6204 |
-1.0745 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9503 |
1.2064 |
1.2064 |
1.2064 |
2.9001 |
2.9001 |
2.9001 |
P2 |
1.9503 |
| 2.5197 |
2.5197 |
2.5197 |
1.4106 |
1.4106 |
1.4106 |
H3 |
1.2064 |
2.5197 |
| 2.0328 |
2.0328 |
3.7741 |
3.1425 |
3.1425 |
H4 |
1.2064 |
2.5197 |
2.0328 |
| 2.0328 |
3.1425 |
3.1425 |
3.7741 |
H5 |
1.2064 |
2.5197 |
2.0328 |
2.0328 |
| 3.1425 |
3.7741 |
3.1425 |
H6 |
2.9001 |
1.4106 |
3.7741 |
3.1425 |
3.1425 |
| 2.1490 |
2.1490 |
H7 |
2.9001 |
1.4106 |
3.1425 |
3.1425 |
3.7741 |
2.1490 |
| 2.1490 |
H8 |
2.9001 |
1.4106 |
3.1425 |
3.7741 |
3.1425 |
2.1490 |
2.1490 |
|
Maximum atom distance is 3.7741Å
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 |
118.418 |
|
B1 |
P2 |
H7 |
118.418 |
B1 |
P2 |
H8 |
118.418 |
|
P2 |
B1 |
H3 |
103.392 |
P2 |
B1 |
H4 |
103.392 |
|
P2 |
B1 |
H5 |
103.392 |
H3 |
B1 |
H4 |
114.805 |
|
H3 |
B1 |
H5 |
114.805 |
H4 |
B1 |
H5 |
114.805 |
|
H6 |
P2 |
H7 |
99.224 |
H6 |
P2 |
H8 |
99.224 |
|
H7 |
P2 |
H8 |
99.224 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.