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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=
PBEPBEultrafine/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 |
-1.3847 |
|
-1.3847 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5494 |
|
0.5494 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1830 |
-1.6750 |
|
-1.6750 |
-0.3528 |
-1.1291 |
H4 |
-1.0245 |
0.5915 |
-1.6750 |
|
-1.6750 |
-0.8014 |
0.8701 |
H5 |
1.0245 |
0.5915 |
-1.6750 |
|
-1.6750 |
1.1543 |
0.2590 |
H6 |
0.0000 |
1.2476 |
1.2357 |
|
1.2357 |
0.3721 |
1.1908 |
H7 |
-1.0804 |
-0.6238 |
1.2357 |
|
1.2357 |
-1.2173 |
-0.2731 |
H8 |
1.0804 |
-0.6238 |
1.2357 |
|
1.2357 |
0.8452 |
-0.9176 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9341 |
1.2181 |
1.2181 |
1.2181 |
2.9022 |
2.9022 |
2.9022 |
P2 |
1.9341 |
| 2.5194 |
2.5194 |
2.5194 |
1.4238 |
1.4238 |
1.4238 |
H3 |
1.2181 |
2.5194 |
| 2.0490 |
2.0490 |
3.7921 |
3.1547 |
3.1547 |
H4 |
1.2181 |
2.5194 |
2.0490 |
| 2.0490 |
3.1547 |
3.1547 |
3.7921 |
H5 |
1.2181 |
2.5194 |
2.0490 |
2.0490 |
| 3.1547 |
3.7921 |
3.1547 |
H6 |
2.9022 |
1.4238 |
3.7921 |
3.1547 |
3.1547 |
| 2.1608 |
2.1608 |
H7 |
2.9022 |
1.4238 |
3.1547 |
3.1547 |
3.7921 |
2.1608 |
| 2.1608 |
H8 |
2.9022 |
1.4238 |
3.1547 |
3.7921 |
3.1547 |
2.1608 |
2.1608 |
|
Maximum atom distance is 3.7921Å
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 |
118.814 |
|
B1 |
P2 |
H7 |
118.814 |
B1 |
P2 |
H8 |
118.814 |
|
P2 |
B1 |
H3 |
103.789 |
P2 |
B1 |
H4 |
103.789 |
|
P2 |
B1 |
H5 |
103.789 |
H3 |
B1 |
H4 |
114.506 |
|
H3 |
B1 |
H5 |
114.506 |
H4 |
B1 |
H5 |
114.506 |
|
H6 |
P2 |
H7 |
98.717 |
H6 |
P2 |
H8 |
98.717 |
|
H7 |
P2 |
H8 |
98.717 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.