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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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You are here: Calculated > Geometry > Calculated geometry > One type of bond
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Compare Calculated Bonds for B-H
17 01 10 14 40
QCISD(TQ)/6-311+G(3df,2p)
Histogram of Bond lengths (in Å) vs number of species
Values greater than 1.40 are in the 1.40 bin.
Values less than 1.16 are in the 1.16 bin.
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1.16 |
1.18 |
1.20 |
1.22 |
1.24 |
1.26 |
1.28 |
1.30 |
1.32 |
1.34 |
1.36 |
1.38 |
1.40 |
bond lengths (Å) |
Summary: (Å)
Average bond length |
Standard deviation |
1.243 |
0.064 |
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Species |
Name |
Bond Length (Å) |
Lowest value |
HBO |
Boron hydride oxide |
1.170 |
Highest value |
B2H6+ |
Diborane cation |
1.365 |
Calculated Bond lengths
Click on entry for all calculated results.
Species |
Name |
Bond Length (Å) |
Atom1 index |
Atom2 index |
HBO |
Boron hydride oxide |
1.170 |
1 |
2 |
HBBH |
Diborane(2) |
1.176 |
1 |
3 |
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1.176 |
2 |
4 |
B2H4 |
Diborane(4) D2d |
1.198 |
1 |
3 |
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1.198 |
1 |
4 |
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1.198 |
2 |
5 |
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1.198 |
2 |
6 |
B2H6 |
Diborane |
1.315 |
1 |
3 |
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1.315 |
1 |
4 |
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1.188 |
1 |
5 |
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1.188 |
1 |
6 |
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1.315 |
2 |
3 |
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1.315 |
2 |
4 |
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1.188 |
2 |
7 |
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1.188 |
2 |
8 |
B2H6+ |
Diborane cation |
1.248 |
1 |
3 |
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1.294 |
1 |
4 |
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1.294 |
1 |
6 |
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1.267 |
1 |
7 |
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1.365 |
2 |
4 |
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1.174 |
2 |
5 |
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1.365 |
2 |
6 |
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1.242 |
2 |
8 |