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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/daug-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 |
-1.4046 |
|
-1.4046 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5604 |
|
0.5604 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1806 |
-1.6845 |
|
-1.6845 |
-1.1604 |
-0.2178 |
H4 |
-1.0224 |
0.5903 |
-1.6845 |
|
-1.6845 |
0.7688 |
-0.8960 |
H5 |
1.0224 |
0.5903 |
-1.6845 |
|
-1.6845 |
0.3916 |
1.1138 |
H6 |
0.0000 |
1.2527 |
1.2234 |
|
1.2234 |
1.2312 |
0.2311 |
H7 |
-1.0849 |
-0.6264 |
1.2234 |
|
1.2234 |
-0.4155 |
-1.1818 |
H8 |
1.0849 |
-0.6264 |
1.2234 |
|
1.2234 |
-0.8157 |
0.9507 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9650 |
1.2134 |
1.2134 |
1.2134 |
2.9113 |
2.9113 |
2.9113 |
P2 |
1.9650 |
| 2.5365 |
2.5365 |
2.5365 |
1.4174 |
1.4174 |
1.4174 |
H3 |
1.2134 |
2.5365 |
| 2.0449 |
2.0449 |
3.7918 |
3.1529 |
3.1529 |
H4 |
1.2134 |
2.5365 |
2.0449 |
| 2.0449 |
3.1529 |
3.1529 |
3.7918 |
H5 |
1.2134 |
2.5365 |
2.0449 |
2.0449 |
| 3.1529 |
3.7918 |
3.1529 |
H6 |
2.9113 |
1.4174 |
3.7918 |
3.1529 |
3.1529 |
| 2.1698 |
2.1698 |
H7 |
2.9113 |
1.4174 |
3.1529 |
3.1529 |
3.7918 |
2.1698 |
| 2.1698 |
H8 |
2.9113 |
1.4174 |
3.1529 |
3.7918 |
3.1529 |
2.1698 |
2.1698 |
|
Maximum atom distance is 3.7918Å
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 |
117.891 |
|
B1 |
P2 |
H7 |
117.891 |
B1 |
P2 |
H8 |
117.891 |
|
P2 |
B1 |
H3 |
103.340 |
P2 |
B1 |
H4 |
103.340 |
|
P2 |
B1 |
H5 |
103.340 |
H3 |
B1 |
H4 |
114.844 |
|
H3 |
B1 |
H5 |
114.844 |
H4 |
B1 |
H5 |
114.844 |
|
H6 |
P2 |
H7 |
99.890 |
H6 |
P2 |
H8 |
99.890 |
|
H7 |
P2 |
H8 |
99.890 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.