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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=
M06-2X/aug-cc-pVTZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3890 |
|
-1.3890 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5531 |
|
0.5531 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1699 |
-1.6630 |
|
-1.6630 |
-0.8883 |
-0.7614 |
H4 |
-1.0132 |
0.5850 |
-1.6630 |
|
-1.6630 |
1.1035 |
-0.3886 |
H5 |
1.0132 |
0.5850 |
-1.6630 |
|
-1.6630 |
-0.2152 |
1.1500 |
H6 |
0.0000 |
1.2389 |
1.2124 |
|
1.2124 |
0.9407 |
0.8063 |
H7 |
-1.0729 |
-0.6195 |
1.2124 |
|
1.2124 |
0.2279 |
-1.2178 |
H8 |
1.0729 |
-0.6195 |
1.2124 |
|
1.2124 |
-1.1686 |
0.4115 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9421 |
1.2016 |
1.2016 |
1.2016 |
2.8813 |
2.8813 |
2.8813 |
P2 |
1.9421 |
| 2.5060 |
2.5060 |
2.5060 |
1.4034 |
1.4034 |
1.4034 |
H3 |
1.2016 |
2.5060 |
| 2.0264 |
2.0264 |
3.7510 |
3.1180 |
3.1180 |
H4 |
1.2016 |
2.5060 |
2.0264 |
| 2.0264 |
3.1180 |
3.1180 |
3.7510 |
H5 |
1.2016 |
2.5060 |
2.0264 |
2.0264 |
| 3.1180 |
3.7510 |
3.1180 |
H6 |
2.8813 |
1.4034 |
3.7510 |
3.1180 |
3.1180 |
| 2.1459 |
2.1459 |
H7 |
2.8813 |
1.4034 |
3.1180 |
3.1180 |
3.7510 |
2.1459 |
| 2.1459 |
H8 |
2.8813 |
1.4034 |
3.1180 |
3.7510 |
3.1180 |
2.1459 |
2.1459 |
|
Maximum atom distance is 3.7510Å
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 |
118.019 |
|
B1 |
P2 |
H7 |
118.019 |
B1 |
P2 |
H8 |
118.019 |
|
P2 |
B1 |
H3 |
103.182 |
P2 |
B1 |
H4 |
103.182 |
|
P2 |
B1 |
H5 |
103.182 |
H3 |
B1 |
H4 |
114.961 |
|
H3 |
B1 |
H5 |
114.961 |
H4 |
B1 |
H5 |
114.961 |
|
H6 |
P2 |
H7 |
99.728 |
H6 |
P2 |
H8 |
99.728 |
|
H7 |
P2 |
H8 |
99.728 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.