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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=
QCISD/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.4088 |
|
0.0000 |
1.4088 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5659 |
|
0.0000 |
-0.5659 |
-0.0000 |
H3 |
0.0000 |
-1.1816 |
-1.7025 |
|
-1.1816 |
1.7025 |
0.0000 |
H4 |
-1.0233 |
0.5908 |
-1.7025 |
|
0.5908 |
1.7025 |
1.0233 |
H5 |
1.0233 |
0.5908 |
-1.7025 |
|
0.5908 |
1.7025 |
-1.0233 |
H6 |
0.0000 |
1.2439 |
1.2211 |
|
1.2439 |
-1.2211 |
-0.0000 |
H7 |
-1.0772 |
-0.6219 |
1.2211 |
|
-0.6219 |
-1.2211 |
1.0772 |
H8 |
1.0772 |
-0.6219 |
1.2211 |
|
-0.6219 |
-1.2211 |
-1.0772 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9746 |
1.2176 |
1.2176 |
1.2176 |
2.9092 |
2.9092 |
2.9092 |
P2 |
1.9746 |
| 2.5577 |
2.5577 |
2.5577 |
1.4059 |
1.4059 |
1.4059 |
H3 |
1.2176 |
2.5577 |
| 2.0467 |
2.0467 |
3.7988 |
3.1657 |
3.1657 |
H4 |
1.2176 |
2.5577 |
2.0467 |
| 2.0467 |
3.1657 |
3.1657 |
3.7988 |
H5 |
1.2176 |
2.5577 |
2.0467 |
2.0467 |
| 3.1657 |
3.7988 |
3.1657 |
H6 |
2.9092 |
1.4059 |
3.7988 |
3.1657 |
3.1657 |
| 2.1545 |
2.1545 |
H7 |
2.9092 |
1.4059 |
3.1657 |
3.1657 |
3.7988 |
2.1545 |
| 2.1545 |
H8 |
2.9092 |
1.4059 |
3.1657 |
3.7988 |
3.1657 |
2.1545 |
2.1545 |
|
Maximum atom distance is 3.7988Å
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 |
117.778 |
|
B1 |
P2 |
H7 |
117.778 |
B1 |
P2 |
H8 |
117.778 |
|
P2 |
B1 |
H3 |
103.962 |
P2 |
B1 |
H4 |
103.962 |
|
P2 |
B1 |
H5 |
103.962 |
H3 |
B1 |
H4 |
114.373 |
|
H3 |
B1 |
H5 |
114.373 |
H4 |
B1 |
H5 |
114.373 |
|
H6 |
P2 |
H7 |
100.032 |
H6 |
P2 |
H8 |
100.032 |
|
H7 |
P2 |
H8 |
100.032 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.