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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=
B3LYP/Def2TZVPP
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3817 |
|
-1.3817 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5518 |
|
0.5518 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1695 |
-1.6689 |
|
-1.6689 |
-0.8329 |
-0.8210 |
H4 |
-1.0128 |
0.5847 |
-1.6689 |
|
-1.6689 |
1.1274 |
-0.3108 |
H5 |
1.0128 |
0.5847 |
-1.6689 |
|
-1.6689 |
-0.2945 |
1.1318 |
H6 |
0.0000 |
1.2410 |
1.2128 |
|
1.2128 |
0.8838 |
0.8712 |
H7 |
-1.0747 |
-0.6205 |
1.2128 |
|
1.2128 |
0.3125 |
-1.2010 |
H8 |
1.0747 |
-0.6205 |
1.2128 |
|
1.2128 |
-1.1964 |
0.3298 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9335 |
1.2042 |
1.2042 |
1.2042 |
2.8760 |
2.8760 |
2.8760 |
P2 |
1.9335 |
| 2.5098 |
2.5098 |
2.5098 |
1.4061 |
1.4061 |
1.4061 |
H3 |
1.2042 |
2.5098 |
| 2.0256 |
2.0256 |
3.7569 |
3.1241 |
3.1241 |
H4 |
1.2042 |
2.5098 |
2.0256 |
| 2.0256 |
3.1241 |
3.1241 |
3.7569 |
H5 |
1.2042 |
2.5098 |
2.0256 |
2.0256 |
| 3.1241 |
3.7569 |
3.1241 |
H6 |
2.8760 |
1.4061 |
3.7569 |
3.1241 |
3.1241 |
| 2.1495 |
2.1495 |
H7 |
2.8760 |
1.4061 |
3.1241 |
3.1241 |
3.7569 |
2.1495 |
| 2.1495 |
H8 |
2.8760 |
1.4061 |
3.1241 |
3.7569 |
3.1241 |
2.1495 |
2.1495 |
|
Maximum atom distance is 3.7569Å
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 |
118.040 |
|
B1 |
P2 |
H7 |
118.040 |
B1 |
P2 |
H8 |
118.040 |
|
P2 |
B1 |
H3 |
103.798 |
P2 |
B1 |
H4 |
103.798 |
|
P2 |
B1 |
H5 |
103.798 |
H3 |
B1 |
H4 |
114.499 |
|
H3 |
B1 |
H5 |
114.499 |
H4 |
B1 |
H5 |
114.499 |
|
H6 |
P2 |
H7 |
99.702 |
H6 |
P2 |
H8 |
99.702 |
|
H7 |
P2 |
H8 |
99.702 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.