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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/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 |
-1.4880 |
|
0.0000 |
-1.4880 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5952 |
|
0.0000 |
0.5952 |
0.0000 |
H3 |
0.0000 |
-1.1864 |
-1.7569 |
|
-1.1864 |
-1.7569 |
0.0000 |
H4 |
-1.0274 |
0.5932 |
-1.7569 |
|
0.5932 |
-1.7569 |
-1.0274 |
H5 |
1.0274 |
0.5932 |
-1.7569 |
|
0.5932 |
-1.7569 |
1.0274 |
H6 |
0.0000 |
1.2740 |
1.2612 |
|
1.2740 |
1.2612 |
0.0000 |
H7 |
-1.1033 |
-0.6370 |
1.2612 |
|
-0.6370 |
1.2612 |
-1.1033 |
H8 |
1.1033 |
-0.6370 |
1.2612 |
|
-0.6370 |
1.2612 |
1.1033 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 2.0832 |
1.2165 |
1.2165 |
1.2165 |
3.0301 |
3.0301 |
3.0301 |
P2 |
2.0832 |
| 2.6343 |
2.6343 |
2.6343 |
1.4376 |
1.4376 |
1.4376 |
H3 |
1.2165 |
2.6343 |
| 2.0548 |
2.0548 |
3.8939 |
3.2601 |
3.2601 |
H4 |
1.2165 |
2.6343 |
2.0548 |
| 2.0548 |
3.2601 |
3.2601 |
3.8939 |
H5 |
1.2165 |
2.6343 |
2.0548 |
2.0548 |
| 3.2601 |
3.8939 |
3.2601 |
H6 |
3.0301 |
1.4376 |
3.8939 |
3.2601 |
3.2601 |
| 2.2066 |
2.2066 |
H7 |
3.0301 |
1.4376 |
3.2601 |
3.2601 |
3.8939 |
2.2066 |
| 2.2066 |
H8 |
3.0301 |
1.4376 |
3.2601 |
3.8939 |
3.2601 |
2.2066 |
2.2066 |
|
Maximum atom distance is 3.8939Å
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 |
117.601 |
|
B1 |
P2 |
H7 |
117.601 |
B1 |
P2 |
H8 |
117.601 |
|
P2 |
B1 |
H3 |
102.771 |
P2 |
B1 |
H4 |
102.771 |
|
P2 |
B1 |
H5 |
102.771 |
H3 |
B1 |
H4 |
115.259 |
|
H3 |
B1 |
H5 |
115.259 |
H4 |
B1 |
H5 |
115.259 |
|
H6 |
P2 |
H7 |
100.254 |
H6 |
P2 |
H8 |
100.254 |
|
H7 |
P2 |
H8 |
100.254 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.