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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
B3LYP/CEP-31G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Li1 |
0.0000 |
0.0000 |
-1.4602 |
|
-1.4602 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
0.5138 |
|
0.5138 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.0000 |
1.7174 |
|
1.7174 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.1666 |
0.0314 |
|
0.0314 |
1.1666 |
0.0000 |
H5 |
1.0103 |
-0.5833 |
0.0314 |
|
0.0314 |
-0.5833 |
1.0103 |
H6 |
-1.0103 |
-0.5833 |
0.0314 |
|
0.0314 |
-0.5833 |
-1.0103 |
Atom - Atom Distances (Å)
|
Li1 |
B2 |
H3 |
H4 |
H5 |
H6 |
Li1 |
| 1.9740 |
3.1776 |
1.8936 |
1.8936 |
1.8936 |
B2 |
1.9740 |
|
1.2036 |
1.2624 |
1.2624 |
1.2624 |
H3 |
3.1776 |
1.2036 |
| 2.0503 |
2.0503 |
2.0503 |
H4 |
1.8936 |
1.2624 |
2.0503 |
| 2.0206 |
2.0206 |
H5 |
1.8936 |
1.2624 |
2.0503 |
2.0206 |
| 2.0206 |
H6 |
1.8936 |
1.2624 |
2.0503 |
2.0206 |
2.0206 |
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Maximum atom distance is 3.1776Å
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 |
67.531 |
Li1 |
B2 |
H5 |
67.531 |
|
Li1 |
B2 |
H6 |
67.531 |
Li1 |
H4 |
B2 |
74.439 |
|
Li1 |
H5 |
B2 |
74.439 |
Li1 |
H6 |
B2 |
74.439 |
|
H3 |
B2 |
H4 |
112.469 |
H3 |
B2 |
H5 |
112.469 |
|
H3 |
B2 |
H6 |
112.469 |
H4 |
B2 |
H5 |
106.314 |
|
H4 |
B2 |
H6 |
106.314 |
H5 |
B2 |
H6 |
106.314 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.