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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=
B2PLYP/TZVP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3981 |
|
-1.3981 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5587 |
|
0.5587 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1701 |
-1.6799 |
|
-1.6799 |
0.0000 |
-1.1701 |
H4 |
-1.0133 |
0.5850 |
-1.6799 |
|
-1.6799 |
-1.0133 |
0.5850 |
H5 |
1.0133 |
0.5850 |
-1.6799 |
|
-1.6799 |
1.0133 |
0.5850 |
H6 |
0.0000 |
1.2448 |
1.2166 |
|
1.2166 |
0.0000 |
1.2448 |
H7 |
-1.0780 |
-0.6224 |
1.2166 |
|
1.2166 |
-1.0780 |
-0.6224 |
H8 |
1.0780 |
-0.6224 |
1.2166 |
|
1.2166 |
1.0780 |
-0.6224 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9567 |
1.2035 |
1.2035 |
1.2035 |
2.8959 |
2.8959 |
2.8959 |
P2 |
1.9567 |
| 2.5259 |
2.5259 |
2.5259 |
1.4080 |
1.4080 |
1.4080 |
H3 |
1.2035 |
2.5259 |
| 2.0266 |
2.0266 |
3.7711 |
3.1388 |
3.1388 |
H4 |
1.2035 |
2.5259 |
2.0266 |
| 2.0266 |
3.1388 |
3.1388 |
3.7711 |
H5 |
1.2035 |
2.5259 |
2.0266 |
2.0266 |
| 3.1388 |
3.7711 |
3.1388 |
H6 |
2.8959 |
1.4080 |
3.7711 |
3.1388 |
3.1388 |
| 2.1561 |
2.1561 |
H7 |
2.8959 |
1.4080 |
3.1388 |
3.1388 |
3.7711 |
2.1561 |
| 2.1561 |
H8 |
2.8959 |
1.4080 |
3.1388 |
3.7711 |
3.1388 |
2.1561 |
2.1561 |
|
Maximum atom distance is 3.7711Å
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 |
117.859 |
|
B1 |
P2 |
H7 |
117.859 |
B1 |
P2 |
H8 |
117.859 |
|
P2 |
B1 |
H3 |
103.542 |
P2 |
B1 |
H4 |
103.542 |
|
P2 |
B1 |
H5 |
103.542 |
H3 |
B1 |
H4 |
114.693 |
|
H3 |
B1 |
H5 |
114.693 |
H4 |
B1 |
H5 |
114.693 |
|
H6 |
P2 |
H7 |
99.930 |
H6 |
P2 |
H8 |
99.930 |
|
H7 |
P2 |
H8 |
99.930 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.