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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=
B97D3/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 |
-1.4060 |
|
-1.4060 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5586 |
|
0.5586 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1907 |
-1.6852 |
|
-1.6852 |
-0.7526 |
-0.9226 |
H4 |
-1.0312 |
0.5953 |
-1.6852 |
|
-1.6852 |
-0.4227 |
1.1131 |
H5 |
1.0312 |
0.5953 |
-1.6852 |
|
-1.6852 |
1.1753 |
-0.1905 |
H6 |
0.0000 |
1.2577 |
1.2354 |
|
1.2354 |
0.7950 |
0.9746 |
H7 |
-1.0892 |
-0.6289 |
1.2354 |
|
1.2354 |
-1.2415 |
0.2012 |
H8 |
1.0892 |
-0.6289 |
1.2354 |
|
1.2354 |
0.4465 |
-1.1758 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9646 |
1.2230 |
1.2230 |
1.2230 |
2.9255 |
2.9255 |
2.9255 |
P2 |
1.9646 |
| 2.5402 |
2.5402 |
2.5402 |
1.4282 |
1.4282 |
1.4282 |
H3 |
1.2230 |
2.5402 |
| 2.0623 |
2.0623 |
3.8111 |
3.1673 |
3.1673 |
H4 |
1.2230 |
2.5402 |
2.0623 |
| 2.0623 |
3.1673 |
3.1673 |
3.8111 |
H5 |
1.2230 |
2.5402 |
2.0623 |
2.0623 |
| 3.1673 |
3.8111 |
3.1673 |
H6 |
2.9255 |
1.4282 |
3.8111 |
3.1673 |
3.1673 |
| 2.1784 |
2.1784 |
H7 |
2.9255 |
1.4282 |
3.1673 |
3.1673 |
3.8111 |
2.1784 |
| 2.1784 |
H8 |
2.9255 |
1.4282 |
3.1673 |
3.8111 |
3.1673 |
2.1784 |
2.1784 |
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Maximum atom distance is 3.8111Å
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 |
118.285 |
|
B1 |
P2 |
H7 |
118.285 |
B1 |
P2 |
H8 |
118.285 |
|
P2 |
B1 |
H3 |
103.196 |
P2 |
B1 |
H4 |
103.196 |
|
P2 |
B1 |
H5 |
103.196 |
H3 |
B1 |
H4 |
114.950 |
|
H3 |
B1 |
H5 |
114.950 |
H4 |
B1 |
H5 |
114.950 |
|
H6 |
P2 |
H7 |
99.392 |
H6 |
P2 |
H8 |
99.392 |
|
H7 |
P2 |
H8 |
99.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.