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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=FULL/6-31G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3972 |
|
-1.3972 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5581 |
|
0.5581 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1722 |
-1.6824 |
|
-1.6824 |
-0.8290 |
-0.8288 |
H4 |
-1.0152 |
0.5861 |
-1.6824 |
|
-1.6824 |
1.1322 |
-0.3035 |
H5 |
1.0152 |
0.5861 |
-1.6824 |
|
-1.6824 |
-0.3033 |
1.1323 |
H6 |
0.0000 |
1.2401 |
1.2203 |
|
1.2203 |
0.8770 |
0.8768 |
H7 |
-1.0740 |
-0.6201 |
1.2203 |
|
1.2203 |
0.3208 |
-1.1979 |
H8 |
1.0740 |
-0.6201 |
1.2203 |
|
1.2203 |
-1.1978 |
0.3211 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9553 |
1.2064 |
1.2064 |
1.2064 |
2.8964 |
2.8964 |
2.8964 |
P2 |
1.9553 |
| 2.5287 |
2.5287 |
2.5287 |
1.4058 |
1.4058 |
1.4058 |
H3 |
1.2064 |
2.5287 |
| 2.0303 |
2.0303 |
3.7743 |
3.1439 |
3.1439 |
H4 |
1.2064 |
2.5287 |
2.0303 |
| 2.0303 |
3.1439 |
3.1439 |
3.7743 |
H5 |
1.2064 |
2.5287 |
2.0303 |
2.0303 |
| 3.1439 |
3.7743 |
3.1439 |
H6 |
2.8964 |
1.4058 |
3.7743 |
3.1439 |
3.1439 |
| 2.1480 |
2.1480 |
H7 |
2.8964 |
1.4058 |
3.1439 |
3.1439 |
3.7743 |
2.1480 |
| 2.1480 |
H8 |
2.8964 |
1.4058 |
3.1439 |
3.7743 |
3.1439 |
2.1480 |
2.1480 |
|
Maximum atom distance is 3.7743Å
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 |
118.099 |
|
B1 |
P2 |
H7 |
118.099 |
B1 |
P2 |
H8 |
118.099 |
|
P2 |
B1 |
H3 |
103.678 |
P2 |
B1 |
H4 |
103.678 |
|
P2 |
B1 |
H5 |
103.678 |
H3 |
B1 |
H4 |
114.591 |
|
H3 |
B1 |
H5 |
114.591 |
H4 |
B1 |
H5 |
114.591 |
|
H6 |
P2 |
H7 |
99.628 |
H6 |
P2 |
H8 |
99.628 |
|
H7 |
P2 |
H8 |
99.628 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.