|
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=
PBEPBE/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 |
-1.3848 |
|
-1.3848 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5493 |
|
0.5493 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1819 |
-1.6727 |
|
-1.6727 |
-0.5285 |
-1.0571 |
H4 |
-1.0235 |
0.5909 |
-1.6727 |
|
-1.6727 |
-0.6512 |
0.9863 |
H5 |
1.0235 |
0.5909 |
-1.6727 |
|
-1.6727 |
1.1797 |
0.0708 |
H6 |
0.0000 |
1.2484 |
1.2340 |
|
1.2340 |
0.5583 |
1.1166 |
H7 |
-1.0811 |
-0.6242 |
1.2340 |
|
1.2340 |
-1.2461 |
-0.0748 |
H8 |
1.0811 |
-0.6242 |
1.2340 |
|
1.2340 |
0.6878 |
-1.0418 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9341 |
1.2164 |
1.2164 |
1.2164 |
2.9011 |
2.9011 |
2.9011 |
P2 |
1.9341 |
| 2.5168 |
2.5168 |
2.5168 |
1.4238 |
1.4238 |
1.4238 |
H3 |
1.2164 |
2.5168 |
| 2.0471 |
2.0471 |
3.7888 |
3.1509 |
3.1509 |
H4 |
1.2164 |
2.5168 |
2.0471 |
| 2.0471 |
3.1509 |
3.1509 |
3.7888 |
H5 |
1.2164 |
2.5168 |
2.0471 |
2.0471 |
| 3.1509 |
3.7888 |
3.1509 |
H6 |
2.9011 |
1.4238 |
3.7888 |
3.1509 |
3.1509 |
| 2.1622 |
2.1622 |
H7 |
2.9011 |
1.4238 |
3.1509 |
3.1509 |
3.7888 |
2.1622 |
| 2.1622 |
H8 |
2.9011 |
1.4238 |
3.1509 |
3.7888 |
3.1509 |
2.1622 |
2.1622 |
|
Maximum atom distance is 3.7888Å
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 |
118.740 |
|
B1 |
P2 |
H7 |
118.740 |
B1 |
P2 |
H8 |
118.740 |
|
P2 |
B1 |
H3 |
103.691 |
P2 |
B1 |
H4 |
103.691 |
|
P2 |
B1 |
H5 |
103.691 |
H3 |
B1 |
H4 |
114.580 |
|
H3 |
B1 |
H5 |
114.580 |
H4 |
B1 |
H5 |
114.580 |
|
H6 |
P2 |
H7 |
98.812 |
H6 |
P2 |
H8 |
98.812 |
|
H7 |
P2 |
H8 |
98.812 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.