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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 LiBH4 (Lithium borohydride)
1A1 C3V
1910171554
InChI=1S/BH4.Li/h1H4;/q-1;+1 INChIKey=UUKMSDRCXNLYOO-UHFFFAOYSA-N
MP4=FULL/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Li1 |
0.0000 |
0.0000 |
-1.4218 |
|
-1.4218 |
-0.0000 |
0.0000 |
| B2 |
0.0000 |
0.0000 |
0.5040 |
|
0.5040 |
0.0000 |
0.0000 |
| H3 |
0.0000 |
0.0000 |
1.7100 |
|
1.7100 |
0.0000 |
0.0000 |
| H4 |
0.0000 |
1.1557 |
0.0118 |
|
0.0118 |
-1.1557 |
0.0000 |
| H5 |
1.0009 |
-0.5779 |
0.0118 |
|
0.0118 |
0.5779 |
-1.0009 |
| H6 |
-1.0009 |
-0.5779 |
0.0118 |
|
0.0118 |
0.5779 |
1.0009 |
Atom - Atom Distances (Å)
| |
Li1 |
B2 |
H3 |
H4 |
H5 |
H6 |
| Li1 |
| 1.9258 |
3.1318 |
1.8414 |
1.8414 |
1.8414 |
| B2 |
1.9258 |
|
1.2061 |
1.2562 |
1.2562 |
1.2562 |
| H3 |
3.1318 |
1.2061 |
| 2.0542 |
2.0542 |
2.0542 |
| H4 |
1.8414 |
1.2562 |
2.0542 |
| 2.0018 |
2.0018 |
| H5 |
1.8414 |
1.2562 |
2.0542 |
2.0018 |
| 2.0018 |
| H6 |
1.8414 |
1.2562 |
2.0542 |
2.0018 |
2.0018 |
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Maximum atom distance is 3.1318Å
between atoms Li1 and H3.
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 |
|
Li1 |
B2 |
H3 |
180.000 |
|
Li1 |
B2 |
H4 |
66.933 |
|
Li1 |
B2 |
H5 |
66.933 |
|
Li1 |
B2 |
H6 |
66.933 |
|
Li1 |
H4 |
B2 |
74.192 |
|
Li1 |
H5 |
B2 |
74.192 |
|
Li1 |
H6 |
B2 |
74.192 |
|
H3 |
B2 |
H4 |
113.067 |
|
H3 |
B2 |
H5 |
113.067 |
|
H3 |
B2 |
H6 |
113.067 |
|
H4 |
B2 |
H5 |
105.648 |
|
H4 |
B2 |
H6 |
105.648 |
|
H5 |
B2 |
H6 |
105.648 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.