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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=
CCSD(T)/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 |
-1.3936 |
|
0.0000 |
1.3936 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5593 |
|
0.0000 |
-0.5593 |
-0.0000 |
H3 |
0.0000 |
-1.1748 |
-1.6814 |
|
-1.1748 |
1.6814 |
0.0000 |
H4 |
-1.0174 |
0.5874 |
-1.6814 |
|
0.5874 |
1.6814 |
1.0174 |
H5 |
1.0174 |
0.5874 |
-1.6814 |
|
0.5874 |
1.6814 |
-1.0174 |
H6 |
0.0000 |
1.2442 |
1.2076 |
|
1.2442 |
-1.2076 |
-0.0000 |
H7 |
-1.0775 |
-0.6221 |
1.2076 |
|
-0.6221 |
-1.2076 |
1.0775 |
H8 |
1.0775 |
-0.6221 |
1.2076 |
|
-0.6221 |
-1.2076 |
-1.0775 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9529 |
1.2095 |
1.2095 |
1.2095 |
2.8835 |
2.8835 |
2.8835 |
P2 |
1.9529 |
| 2.5300 |
2.5300 |
2.5300 |
1.4029 |
1.4029 |
1.4029 |
H3 |
1.2095 |
2.5300 |
| 2.0347 |
2.0347 |
3.7679 |
3.1325 |
3.1325 |
H4 |
1.2095 |
2.5300 |
2.0347 |
| 2.0347 |
3.1325 |
3.1325 |
3.7679 |
H5 |
1.2095 |
2.5300 |
2.0347 |
2.0347 |
| 3.1325 |
3.7679 |
3.1325 |
H6 |
2.8835 |
1.4029 |
3.7679 |
3.1325 |
3.1325 |
| 2.1550 |
2.1550 |
H7 |
2.8835 |
1.4029 |
3.1325 |
3.1325 |
3.7679 |
2.1550 |
| 2.1550 |
H8 |
2.8835 |
1.4029 |
3.1325 |
3.7679 |
3.1325 |
2.1550 |
2.1550 |
|
Maximum atom distance is 3.7679Å
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 |
117.522 |
|
B1 |
P2 |
H7 |
117.522 |
B1 |
P2 |
H8 |
117.522 |
|
P2 |
B1 |
H3 |
103.763 |
P2 |
B1 |
H4 |
103.763 |
|
P2 |
B1 |
H5 |
103.763 |
H3 |
B1 |
H4 |
114.526 |
|
H3 |
B1 |
H5 |
114.526 |
H4 |
B1 |
H5 |
114.526 |
|
H6 |
P2 |
H7 |
100.352 |
H6 |
P2 |
H8 |
100.352 |
|
H7 |
P2 |
H8 |
100.352 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.