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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
M06-2X/6-311G**
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Li1 |
0.0000 |
0.0000 |
-1.4097 |
|
-1.4097 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
0.5006 |
|
0.5006 |
0.0000 |
0.0000 |
H3 |
0.0000 |
0.0000 |
1.6912 |
|
1.6912 |
0.0000 |
0.0000 |
H4 |
0.0000 |
1.1420 |
0.0117 |
|
0.0117 |
0.2770 |
1.1079 |
H5 |
0.9890 |
-0.5710 |
0.0117 |
|
0.0117 |
0.8210 |
-0.7938 |
H6 |
-0.9890 |
-0.5710 |
0.0117 |
|
0.0117 |
-1.0979 |
-0.3141 |
Atom - Atom Distances (Å)
|
Li1 |
B2 |
H3 |
H4 |
H5 |
H6 |
Li1 |
| 1.9103 |
3.1009 |
1.8233 |
1.8233 |
1.8233 |
B2 |
1.9103 |
|
1.1906 |
1.2422 |
1.2422 |
1.2422 |
H3 |
3.1009 |
1.1906 |
| 2.0309 |
2.0309 |
2.0309 |
H4 |
1.8233 |
1.2422 |
2.0309 |
| 1.9779 |
1.9779 |
H5 |
1.8233 |
1.2422 |
2.0309 |
1.9779 |
| 1.9779 |
H6 |
1.8233 |
1.2422 |
2.0309 |
1.9779 |
1.9779 |
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Maximum atom distance is 3.1009Å
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 |
66.824 |
Li1 |
B2 |
H5 |
66.824 |
|
Li1 |
B2 |
H6 |
66.824 |
Li1 |
H4 |
B2 |
74.398 |
|
Li1 |
H5 |
B2 |
74.398 |
Li1 |
H6 |
B2 |
74.398 |
|
H3 |
B2 |
H4 |
113.176 |
H3 |
B2 |
H5 |
113.176 |
|
H3 |
B2 |
H6 |
113.176 |
H4 |
B2 |
H5 |
105.525 |
|
H4 |
B2 |
H6 |
105.525 |
H5 |
B2 |
H6 |
105.526 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.