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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/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 |
-1.4037 |
|
-1.4037 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5595 |
|
0.5595 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1846 |
-1.6825 |
|
-1.6825 |
-0.9477 |
-0.7108 |
H4 |
-1.0259 |
0.5923 |
-1.6825 |
|
-1.6825 |
1.0894 |
-0.4653 |
H5 |
1.0259 |
0.5923 |
-1.6825 |
|
-1.6825 |
-0.1417 |
1.1761 |
H6 |
0.0000 |
1.2510 |
1.2247 |
|
1.2247 |
1.0008 |
0.7506 |
H7 |
-1.0834 |
-0.6255 |
1.2247 |
|
1.2247 |
0.1496 |
-1.2421 |
H8 |
1.0834 |
-0.6255 |
1.2247 |
|
1.2247 |
-1.1505 |
0.4914 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9632 |
1.2170 |
1.2170 |
1.2170 |
2.9110 |
2.9110 |
2.9110 |
P2 |
1.9632 |
| 2.5356 |
2.5356 |
2.5356 |
1.4169 |
1.4169 |
1.4169 |
H3 |
1.2170 |
2.5356 |
| 2.0518 |
2.0518 |
3.7926 |
3.1525 |
3.1525 |
H4 |
1.2170 |
2.5356 |
2.0518 |
| 2.0518 |
3.1525 |
3.1525 |
3.7926 |
H5 |
1.2170 |
2.5356 |
2.0518 |
2.0518 |
| 3.1525 |
3.7926 |
3.1525 |
H6 |
2.9110 |
1.4169 |
3.7926 |
3.1525 |
3.1525 |
| 2.1669 |
2.1669 |
H7 |
2.9110 |
1.4169 |
3.1525 |
3.1525 |
3.7926 |
2.1669 |
| 2.1669 |
H8 |
2.9110 |
1.4169 |
3.1525 |
3.7926 |
3.1525 |
2.1669 |
2.1669 |
|
Maximum atom distance is 3.7926Å
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 |
118.003 |
|
B1 |
P2 |
H7 |
118.003 |
B1 |
P2 |
H8 |
118.003 |
|
P2 |
B1 |
H3 |
103.241 |
P2 |
B1 |
H4 |
103.241 |
|
P2 |
B1 |
H5 |
103.241 |
H3 |
B1 |
H4 |
114.917 |
|
H3 |
B1 |
H5 |
114.917 |
H4 |
B1 |
H5 |
114.917 |
|
H6 |
P2 |
H7 |
99.749 |
H6 |
P2 |
H8 |
99.749 |
|
H7 |
P2 |
H8 |
99.749 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.