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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=
PBEPBE/6-311G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| B1 |
0.0000 |
0.0000 |
-1.3803 |
|
-1.3803 |
0.0000 |
0.0000 |
| P2 |
0.0000 |
0.0000 |
0.5487 |
|
0.5487 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.1798 |
-1.6701 |
|
-1.6701 |
-0.5945 |
-1.0191 |
| H4 |
-1.0217 |
0.5899 |
-1.6701 |
|
-1.6701 |
-0.5853 |
1.0244 |
| H5 |
1.0217 |
0.5899 |
-1.6701 |
|
-1.6701 |
1.1798 |
-0.0053 |
| H6 |
0.0000 |
1.2519 |
1.2272 |
|
1.2272 |
0.6308 |
1.0814 |
| H7 |
-1.0842 |
-0.6260 |
1.2272 |
|
1.2272 |
-1.2519 |
0.0056 |
| H8 |
1.0842 |
-0.6260 |
1.2272 |
|
1.2272 |
0.6211 |
-1.0870 |
Atom - Atom Distances (Å)
| |
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.9290 |
1.2149 |
1.2149 |
1.2149 |
2.8924 |
2.8924 |
2.8924 |
| P2 |
1.9290 |
| 2.5129 |
2.5129 |
2.5129 |
1.4240 |
1.4240 |
1.4240 |
| H3 |
1.2149 |
2.5129 |
| 2.0435 |
2.0435 |
3.7825 |
3.1426 |
3.1426 |
| H4 |
1.2149 |
2.5129 |
2.0435 |
| 2.0435 |
3.1426 |
3.1426 |
3.7825 |
| H5 |
1.2149 |
2.5129 |
2.0435 |
2.0435 |
| 3.1426 |
3.7825 |
3.1426 |
| H6 |
2.8924 |
1.4240 |
3.7825 |
3.1426 |
3.1426 |
| 2.1684 |
2.1684 |
| H7 |
2.8924 |
1.4240 |
3.1426 |
3.1426 |
3.7825 |
2.1684 |
| 2.1684 |
| H8 |
2.8924 |
1.4240 |
3.1426 |
3.7825 |
3.1426 |
2.1684 |
2.1684 |
|
Maximum atom distance is 3.7825Å
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 |
118.456 |
|
B1 |
P2 |
H7 |
118.456 |
|
B1 |
P2 |
H8 |
118.456 |
|
P2 |
B1 |
H3 |
103.800 |
|
P2 |
B1 |
H4 |
103.800 |
|
P2 |
B1 |
H5 |
103.800 |
|
H3 |
B1 |
H4 |
114.498 |
|
H3 |
B1 |
H5 |
114.498 |
|
H4 |
B1 |
H5 |
114.498 |
|
H6 |
P2 |
H7 |
99.175 |
|
H6 |
P2 |
H8 |
99.175 |
|
H7 |
P2 |
H8 |
99.175 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.