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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=
B3PW91/STO-3G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
B1 |
0.0000 |
0.0000 |
-1.3991 |
|
-1.3991 |
0.0000 |
-0.0000 |
P2 |
0.0000 |
0.0000 |
0.5588 |
|
0.5588 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1343 |
-1.6861 |
|
-1.6861 |
1.1343 |
0.0000 |
H4 |
-0.9823 |
0.5671 |
-1.6861 |
|
-1.6861 |
-0.5671 |
0.9823 |
H5 |
0.9823 |
0.5671 |
-1.6861 |
|
-1.6861 |
-0.5671 |
-0.9823 |
H6 |
0.0000 |
1.2320 |
1.2239 |
|
1.2239 |
-1.2320 |
-0.0000 |
H7 |
-1.0670 |
-0.6160 |
1.2239 |
|
1.2239 |
0.6160 |
1.0670 |
H8 |
1.0670 |
-0.6160 |
1.2239 |
|
1.2239 |
0.6160 |
-1.0670 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9579 |
1.1700 |
1.1700 |
1.1700 |
2.8979 |
2.8979 |
2.8979 |
P2 |
1.9579 |
| 2.5152 |
2.5152 |
2.5152 |
1.4001 |
1.4001 |
1.4001 |
H3 |
1.1700 |
2.5152 |
| 1.9646 |
1.9646 |
3.7507 |
3.1425 |
3.1425 |
H4 |
1.1700 |
2.5152 |
1.9646 |
| 1.9646 |
3.1425 |
3.1425 |
3.7507 |
H5 |
1.1700 |
2.5152 |
1.9646 |
1.9646 |
| 3.1425 |
3.7507 |
3.1425 |
H6 |
2.8979 |
1.4001 |
3.7507 |
3.1425 |
3.1425 |
| 2.1339 |
2.1339 |
H7 |
2.8979 |
1.4001 |
3.1425 |
3.1425 |
3.7507 |
2.1339 |
| 2.1339 |
H8 |
2.8979 |
1.4001 |
3.1425 |
3.7507 |
3.1425 |
2.1339 |
2.1339 |
|
Maximum atom distance is 3.7507Å
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 |
118.361 |
|
B1 |
P2 |
H7 |
118.361 |
B1 |
P2 |
H8 |
118.361 |
|
P2 |
B1 |
H3 |
104.201 |
P2 |
B1 |
H4 |
104.201 |
|
P2 |
B1 |
H5 |
104.201 |
H3 |
B1 |
H4 |
114.187 |
|
H3 |
B1 |
H5 |
114.187 |
H4 |
B1 |
H5 |
114.187 |
|
H6 |
P2 |
H7 |
99.296 |
H6 |
P2 |
H8 |
99.296 |
|
H7 |
P2 |
H8 |
99.296 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.