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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=
mPW1PW91/6-311G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3799 |
|
0.0000 |
1.3799 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5510 |
|
0.0000 |
-0.5510 |
0.0000 |
H3 |
0.0000 |
-1.1725 |
-1.6681 |
|
-1.1725 |
1.6681 |
-0.0000 |
H4 |
-1.0154 |
0.5862 |
-1.6681 |
|
0.5862 |
1.6681 |
1.0154 |
H5 |
1.0154 |
0.5862 |
-1.6681 |
|
0.5862 |
1.6681 |
-1.0154 |
H6 |
0.0000 |
1.2449 |
1.2130 |
|
1.2449 |
-1.2130 |
0.0000 |
H7 |
-1.0781 |
-0.6225 |
1.2130 |
|
-0.6225 |
-1.2130 |
1.0781 |
H8 |
1.0781 |
-0.6225 |
1.2130 |
|
-0.6225 |
-1.2130 |
-1.0781 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9308 |
1.2074 |
1.2074 |
1.2074 |
2.8762 |
2.8762 |
2.8762 |
P2 |
1.9308 |
| 2.5098 |
2.5098 |
2.5098 |
1.4100 |
1.4100 |
1.4100 |
H3 |
1.2074 |
2.5098 |
| 2.0308 |
2.0308 |
3.7609 |
3.1250 |
3.1250 |
H4 |
1.2074 |
2.5098 |
2.0308 |
| 2.0308 |
3.1250 |
3.1250 |
3.7609 |
H5 |
1.2074 |
2.5098 |
2.0308 |
2.0308 |
| 3.1250 |
3.7609 |
3.1250 |
H6 |
2.8762 |
1.4100 |
3.7609 |
3.1250 |
3.1250 |
| 2.1563 |
2.1563 |
H7 |
2.8762 |
1.4100 |
3.1250 |
3.1250 |
3.7609 |
2.1563 |
| 2.1563 |
H8 |
2.8762 |
1.4100 |
3.1250 |
3.7609 |
3.1250 |
2.1563 |
2.1563 |
|
Maximum atom distance is 3.7609Å
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 |
103.811 |
P2 |
B1 |
H4 |
103.811 |
|
P2 |
B1 |
H5 |
103.811 |
H3 |
B1 |
H4 |
114.489 |
|
H3 |
B1 |
H5 |
114.489 |
H4 |
B1 |
H5 |
114.489 |
|
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.