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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/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 |
-1.3934 |
|
-1.3934 |
0.0000 |
0.0000 |
P2 |
0.0000 |
0.0000 |
0.5565 |
|
0.5565 |
0.0000 |
0.0000 |
H3 |
0.0000 |
-1.1717 |
-1.6830 |
|
-1.6830 |
-1.1717 |
0.0000 |
H4 |
-1.0147 |
0.5858 |
-1.6830 |
|
-1.6830 |
0.5858 |
-1.0147 |
H5 |
1.0147 |
0.5858 |
-1.6830 |
|
-1.6830 |
0.5858 |
1.0147 |
H6 |
0.0000 |
1.2434 |
1.2227 |
|
1.2227 |
1.2434 |
0.0000 |
H7 |
-1.0768 |
-0.6217 |
1.2227 |
|
1.2227 |
-0.6217 |
-1.0768 |
H8 |
1.0768 |
-0.6217 |
1.2227 |
|
1.2227 |
-0.6217 |
1.0768 |
Atom - Atom Distances (Å)
|
B1 |
P2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
B1 |
| 1.9500 |
1.2069 |
1.2069 |
1.2069 |
2.8966 |
2.8966 |
2.8966 |
P2 |
1.9500 |
| 2.5275 |
2.5275 |
2.5275 |
1.4106 |
1.4106 |
1.4106 |
H3 |
1.2069 |
2.5275 |
| 2.0294 |
2.0294 |
3.7783 |
3.1472 |
3.1472 |
H4 |
1.2069 |
2.5275 |
2.0294 |
| 2.0294 |
3.1472 |
3.1472 |
3.7783 |
H5 |
1.2069 |
2.5275 |
2.0294 |
2.0294 |
| 3.1472 |
3.7783 |
3.1472 |
H6 |
2.8966 |
1.4106 |
3.7783 |
3.1472 |
3.1472 |
| 2.1536 |
2.1536 |
H7 |
2.8966 |
1.4106 |
3.1472 |
3.1472 |
3.7783 |
2.1536 |
| 2.1536 |
H8 |
2.8966 |
1.4106 |
3.1472 |
3.7783 |
3.1472 |
2.1536 |
2.1536 |
|
Maximum atom distance is 3.7783Å
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 |
118.180 |
|
B1 |
P2 |
H7 |
118.180 |
B1 |
P2 |
H8 |
118.180 |
|
P2 |
B1 |
H3 |
103.882 |
P2 |
B1 |
H4 |
103.882 |
|
P2 |
B1 |
H5 |
103.882 |
H3 |
B1 |
H4 |
114.435 |
|
H3 |
B1 |
H5 |
114.435 |
H4 |
B1 |
H5 |
114.435 |
|
H6 |
P2 |
H7 |
99.525 |
H6 |
P2 |
H8 |
99.525 |
|
H7 |
P2 |
H8 |
99.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.