|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for BH3PH3 (borane phosphine)
1A1 C3V
1910171554
InChI=1S/BH6P/c1-2/h1-2H3 INChIKey=
MP2/SDD
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4830 |
|
-1.4830 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5961 |
|
0.5961 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1852 |
-1.7573 |
|
-1.7573 |
-1.1852 |
0.0000 |
H4 |
-1.0264 |
0.5926 |
-1.7573 |
|
-1.7573 |
0.5926 |
-1.0264 |
H5 |
1.0264 |
0.5926 |
-1.7573 |
|
-1.7573 |
0.5926 |
1.0264 |
H6 |
0.0000 |
1.2607 |
1.2486 |
|
1.2486 |
1.2607 |
0.0000 |
H7 |
-1.0918 |
-0.6303 |
1.2486 |
|
1.2486 |
-0.6303 |
-1.0918 |
H8 |
1.0918 |
-0.6303 |
1.2486 |
|
1.2486 |
-0.6303 |
1.0918 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0791 |
1.2165 |
1.2165 |
1.2165 |
3.0085 |
3.0085 |
3.0085 |
P2 |
2.0791 |
| 2.6350 |
2.6350 |
2.6350 |
1.4195 |
1.4195 |
1.4195 |
H3 |
1.2165 |
2.6350 |
| 2.0528 |
2.0528 |
3.8752 |
3.2458 |
3.2458 |
H4 |
1.2165 |
2.6350 |
2.0528 |
| 2.0528 |
3.2458 |
3.2458 |
3.8752 |
H5 |
1.2165 |
2.6350 |
2.0528 |
2.0528 |
| 3.2458 |
3.8752 |
3.2458 |
H6 |
3.0085 |
1.4195 |
3.8752 |
3.2458 |
3.2458 |
| 2.1835 |
2.1835 |
H7 |
3.0085 |
1.4195 |
3.2458 |
3.2458 |
3.8752 |
2.1835 |
| 2.1835 |
H8 |
3.0085 |
1.4195 |
3.2458 |
3.8752 |
3.2458 |
2.1835 |
2.1835 |
|
Maximum atom distance is 3.8752Å
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 |
117.366 |
|
B1 |
P2 |
H7 |
117.366 |
B1 |
P2 |
H8 |
117.366 |
|
P2 |
B1 |
H3 |
103.031 |
P2 |
B1 |
H4 |
103.031 |
|
P2 |
B1 |
H5 |
103.031 |
H3 |
B1 |
H4 |
115.071 |
|
H3 |
B1 |
H5 |
115.071 |
H4 |
B1 |
H5 |
115.071 |
|
H6 |
P2 |
H7 |
100.547 |
H6 |
P2 |
H8 |
100.547 |
|
H7 |
P2 |
H8 |
100.547 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.