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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=
CCD/aug-cc-pVDZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4170 |
|
-1.4170 |
0.0000 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5663 |
|
0.5663 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1875 |
-1.6954 |
|
-1.6954 |
1.1875 |
0.0000 |
H4 |
-1.0284 |
0.5938 |
-1.6954 |
|
-1.6954 |
-0.5938 |
1.0284 |
H5 |
1.0284 |
0.5938 |
-1.6954 |
|
-1.6954 |
-0.5938 |
-1.0284 |
H6 |
0.0000 |
1.2553 |
1.2253 |
|
1.2253 |
-1.2553 |
-0.0000 |
H7 |
-1.0871 |
-0.6276 |
1.2253 |
|
1.2253 |
0.6276 |
1.0871 |
H8 |
1.0871 |
-0.6276 |
1.2253 |
|
1.2253 |
0.6276 |
-1.0871 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9834 |
1.2197 |
1.2197 |
1.2197 |
2.9253 |
2.9253 |
2.9253 |
P2 |
1.9834 |
| 2.5545 |
2.5545 |
2.5545 |
1.4177 |
1.4177 |
1.4177 |
H3 |
1.2197 |
2.5545 |
| 2.0568 |
2.0568 |
3.8076 |
3.1664 |
3.1664 |
H4 |
1.2197 |
2.5545 |
2.0568 |
| 2.0569 |
3.1664 |
3.1664 |
3.8076 |
H5 |
1.2197 |
2.5545 |
2.0568 |
2.0569 |
| 3.1664 |
3.8076 |
3.1664 |
H6 |
2.9253 |
1.4177 |
3.8076 |
3.1664 |
3.1664 |
| 2.1742 |
2.1742 |
H7 |
2.9253 |
1.4177 |
3.1664 |
3.1664 |
3.8076 |
2.1742 |
| 2.1742 |
H8 |
2.9253 |
1.4177 |
3.1664 |
3.8076 |
3.1664 |
2.1742 |
2.1742 |
|
Maximum atom distance is 3.8076Å
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 |
117.698 |
|
B1 |
P2 |
H7 |
117.698 |
B1 |
P2 |
H8 |
117.698 |
|
P2 |
B1 |
H3 |
103.193 |
P2 |
B1 |
H4 |
103.193 |
|
P2 |
B1 |
H5 |
103.193 |
H3 |
B1 |
H4 |
114.952 |
|
H3 |
B1 |
H5 |
114.952 |
H4 |
B1 |
H5 |
114.952 |
|
H6 |
P2 |
H7 |
100.133 |
H6 |
P2 |
H8 |
100.133 |
|
H7 |
P2 |
H8 |
100.133 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.