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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=
B3LYP/aug-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 |
-1.4050 |
|
-1.4050 |
0.0000 |
0.0000 |
| P2 |
0.0000 |
0.0000 |
0.5599 |
|
0.5599 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
-1.1815 |
-1.6870 |
|
-1.6870 |
-0.4660 |
-1.0857 |
| H4 |
-1.0232 |
0.5907 |
-1.6870 |
|
-1.6870 |
-0.7073 |
0.9464 |
| H5 |
1.0232 |
0.5907 |
-1.6870 |
|
-1.6870 |
1.1732 |
0.1393 |
| H6 |
0.0000 |
1.2546 |
1.2293 |
|
1.2293 |
0.4948 |
1.1529 |
| H7 |
-1.0865 |
-0.6273 |
1.2293 |
|
1.2293 |
-1.2459 |
-0.1479 |
| H8 |
1.0865 |
-0.6273 |
1.2293 |
|
1.2293 |
0.7511 |
-1.0050 |
Atom - Atom Distances (Å)
| |
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| B1 |
| 1.9649 |
1.2147 |
1.2147 |
1.2147 |
2.9178 |
2.9178 |
2.9178 |
| P2 |
1.9649 |
| 2.5386 |
2.5386 |
2.5386 |
1.4220 |
1.4220 |
1.4220 |
| H3 |
1.2147 |
2.5386 |
| 2.0464 |
2.0464 |
3.7999 |
3.1611 |
3.1611 |
| H4 |
1.2147 |
2.5386 |
2.0464 |
| 2.0464 |
3.1611 |
3.1611 |
3.7999 |
| H5 |
1.2147 |
2.5386 |
2.0464 |
2.0464 |
| 3.1611 |
3.7999 |
3.1611 |
| H6 |
2.9178 |
1.4220 |
3.7999 |
3.1611 |
3.1611 |
| 2.1731 |
2.1731 |
| H7 |
2.9178 |
1.4220 |
3.1611 |
3.1611 |
3.7999 |
2.1731 |
| 2.1731 |
| H8 |
2.9178 |
1.4220 |
3.1611 |
3.7999 |
3.1611 |
2.1731 |
2.1731 |
|
Maximum atom distance is 3.7999Å
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 |
118.081 |
|
B1 |
P2 |
H7 |
118.081 |
|
B1 |
P2 |
H8 |
118.081 |
|
P2 |
B1 |
H3 |
103.427 |
|
P2 |
B1 |
H4 |
103.427 |
|
P2 |
B1 |
H5 |
103.427 |
|
H3 |
B1 |
H4 |
114.779 |
|
H3 |
B1 |
H5 |
114.779 |
|
H4 |
B1 |
H5 |
114.779 |
|
H6 |
P2 |
H7 |
99.650 |
|
H6 |
P2 |
H8 |
99.650 |
|
H7 |
P2 |
H8 |
99.650 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.