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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=
PBEPBE/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3768 |
|
-1.3768 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5500 |
|
0.5500 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1789 |
-1.6856 |
|
-1.6856 |
-0.9643 |
-0.6783 |
H4 |
-1.0210 |
0.5895 |
-1.6856 |
|
-1.6856 |
1.0695 |
-0.4960 |
H5 |
1.0210 |
0.5895 |
-1.6856 |
|
-1.6856 |
-0.1052 |
1.1742 |
H6 |
0.0000 |
1.2482 |
1.2301 |
|
1.2301 |
1.0209 |
0.7181 |
H7 |
-1.0810 |
-0.6241 |
1.2301 |
|
1.2301 |
0.1114 |
-1.2432 |
H8 |
1.0810 |
-0.6241 |
1.2301 |
|
1.2301 |
-1.1324 |
0.5251 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9268 |
1.2187 |
1.2187 |
1.2187 |
2.8903 |
2.8903 |
2.8903 |
P2 |
1.9268 |
| 2.5274 |
2.5274 |
2.5274 |
1.4215 |
1.4215 |
1.4215 |
H3 |
1.2187 |
2.5274 |
| 2.0420 |
2.0420 |
3.7937 |
3.1587 |
3.1587 |
H4 |
1.2187 |
2.5274 |
2.0420 |
| 2.0420 |
3.1587 |
3.1587 |
3.7937 |
H5 |
1.2187 |
2.5274 |
2.0420 |
2.0420 |
| 3.1587 |
3.7937 |
3.1587 |
H6 |
2.8903 |
1.4215 |
3.7937 |
3.1587 |
3.1587 |
| 2.1619 |
2.1619 |
H7 |
2.8903 |
1.4215 |
3.1587 |
3.1587 |
3.7937 |
2.1619 |
| 2.1619 |
H8 |
2.8903 |
1.4215 |
3.1587 |
3.7937 |
3.1587 |
2.1619 |
2.1619 |
|
Maximum atom distance is 3.7937Å
between atoms H4 and H8.
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 |
118.586 |
|
B1 |
P2 |
H7 |
118.586 |
B1 |
P2 |
H8 |
118.586 |
|
P2 |
B1 |
H3 |
104.676 |
P2 |
B1 |
H4 |
104.676 |
|
P2 |
B1 |
H5 |
104.676 |
H3 |
B1 |
H4 |
113.811 |
|
H3 |
B1 |
H5 |
113.811 |
H4 |
B1 |
H5 |
113.811 |
|
H6 |
P2 |
H7 |
99.009 |
H6 |
P2 |
H8 |
99.009 |
|
H7 |
P2 |
H8 |
99.009 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.