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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=
HF/Def2TZVPP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4172 |
|
-1.4172 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5711 |
|
0.5711 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1725 |
-1.6996 |
|
-1.6996 |
-1.1321 |
-0.3052 |
H4 |
-1.0154 |
0.5863 |
-1.6996 |
|
-1.6996 |
0.8304 |
-0.8278 |
H5 |
1.0154 |
0.5863 |
-1.6996 |
|
-1.6996 |
0.3017 |
1.1330 |
H6 |
0.0000 |
1.2403 |
1.2061 |
|
1.2061 |
1.1975 |
0.3229 |
H7 |
-1.0741 |
-0.6201 |
1.2061 |
|
1.2061 |
-0.3191 |
-1.1985 |
H8 |
1.0741 |
-0.6201 |
1.2061 |
|
1.2061 |
-0.8784 |
0.8756 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9883 |
1.2060 |
1.2060 |
1.2060 |
2.9017 |
2.9017 |
2.9017 |
P2 |
1.9883 |
| 2.5555 |
2.5555 |
2.5555 |
1.3934 |
1.3934 |
1.3934 |
H3 |
1.2060 |
2.5555 |
| 2.0308 |
2.0308 |
3.7768 |
3.1467 |
3.1467 |
H4 |
1.2060 |
2.5555 |
2.0308 |
| 2.0308 |
3.1467 |
3.1467 |
3.7768 |
H5 |
1.2060 |
2.5555 |
2.0308 |
2.0308 |
| 3.1467 |
3.7768 |
3.1467 |
H6 |
2.9017 |
1.3934 |
3.7768 |
3.1467 |
3.1467 |
| 2.1482 |
2.1482 |
H7 |
2.9017 |
1.3934 |
3.1467 |
3.1467 |
3.7768 |
2.1482 |
| 2.1482 |
H8 |
2.9017 |
1.3934 |
3.1467 |
3.7768 |
3.1467 |
2.1482 |
2.1482 |
|
Maximum atom distance is 3.7768Å
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 |
117.110 |
|
B1 |
P2 |
H7 |
117.110 |
B1 |
P2 |
H8 |
117.110 |
|
P2 |
B1 |
H3 |
103.538 |
P2 |
B1 |
H4 |
103.538 |
|
P2 |
B1 |
H5 |
103.538 |
H3 |
B1 |
H4 |
114.696 |
|
H3 |
B1 |
H5 |
114.696 |
H4 |
B1 |
H5 |
114.696 |
|
H6 |
P2 |
H7 |
100.865 |
H6 |
P2 |
H8 |
100.865 |
|
H7 |
P2 |
H8 |
100.865 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.