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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=
MP2=FULL/cc-pVQZ
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3687 |
|
0.0000 |
1.3687 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5471 |
|
0.0000 |
-0.5471 |
0.0000 |
H3 |
0.0000 |
-1.1655 |
-1.6482 |
|
-1.1655 |
1.6482 |
-0.0000 |
H4 |
-1.0094 |
0.5828 |
-1.6482 |
|
0.5828 |
1.6482 |
1.0094 |
H5 |
1.0094 |
0.5828 |
-1.6482 |
|
0.5828 |
1.6482 |
-1.0094 |
H6 |
0.0000 |
1.2330 |
1.1937 |
|
1.2330 |
-1.1937 |
0.0000 |
H7 |
-1.0678 |
-0.6165 |
1.1937 |
|
-0.6165 |
-1.1937 |
1.0678 |
H8 |
1.0678 |
-0.6165 |
1.1937 |
|
-0.6165 |
-1.1937 |
-1.0678 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9158 |
1.1986 |
1.1986 |
1.1986 |
2.8437 |
2.8437 |
2.8437 |
P2 |
1.9158 |
| 2.4856 |
2.4856 |
2.4856 |
1.3923 |
1.3923 |
1.3923 |
H3 |
1.1986 |
2.4856 |
| 2.0188 |
2.0188 |
3.7189 |
3.0852 |
3.0852 |
H4 |
1.1986 |
2.4856 |
2.0188 |
| 2.0188 |
3.0852 |
3.0852 |
3.7189 |
H5 |
1.1986 |
2.4856 |
2.0188 |
2.0188 |
| 3.0852 |
3.7189 |
3.0852 |
H6 |
2.8437 |
1.3923 |
3.7189 |
3.0852 |
3.0852 |
| 2.1357 |
2.1357 |
H7 |
2.8437 |
1.3923 |
3.0852 |
3.0852 |
3.7189 |
2.1357 |
| 2.1357 |
H8 |
2.8437 |
1.3923 |
3.0852 |
3.7189 |
3.0852 |
2.1357 |
2.1357 |
|
Maximum atom distance is 3.7189Å
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 |
117.673 |
|
B1 |
P2 |
H7 |
117.673 |
B1 |
P2 |
H8 |
117.673 |
|
P2 |
B1 |
H3 |
103.487 |
P2 |
B1 |
H4 |
103.487 |
|
P2 |
B1 |
H5 |
103.487 |
H3 |
B1 |
H4 |
114.734 |
|
H3 |
B1 |
H5 |
114.734 |
H4 |
B1 |
H5 |
114.734 |
|
H6 |
P2 |
H7 |
100.164 |
H6 |
P2 |
H8 |
100.164 |
|
H7 |
P2 |
H8 |
100.164 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.