Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/6-311+G(3df,2p)
18 | |||||||||||||||||||||||||
16 | |||||||||||||||||||||||||
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12 | |||||||||||||||||||||||||
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8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
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2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.239 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.165 |
Highest value | B2H6+ | Diborane cation | 1.421 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH4- | borohydride anion | 1.236 | 1 | 2 |
1.236 | 1 | 3 | ||
1.236 | 1 | 4 | ||
1.236 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.165 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.168 | 1 | 2 |
HBBH | Diborane(2) | 1.172 | 1 | 3 |
1.172 | 2 | 4 | ||
HBNH | Boranimine | 1.165 | 1 | 3 |
B2H4 | Diborane(4) D2d | 1.194 | 1 | 3 |
1.194 | 1 | 4 | ||
1.194 | 2 | 5 | ||
1.194 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.189 | 1 | 3 |
1.189 | 1 | 4 | ||
B2H6 | Diborane | 1.311 | 1 | 3 |
1.311 | 1 | 4 | ||
1.184 | 1 | 5 | ||
1.184 | 1 | 6 | ||
1.311 | 2 | 3 | ||
1.311 | 2 | 4 | ||
1.184 | 2 | 7 | ||
1.184 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.256 | 1 | 3 |
1.245 | 1 | 4 | ||
1.245 | 1 | 6 | ||
1.255 | 1 | 7 | ||
1.421 | 2 | 4 | ||
1.177 | 2 | 5 | ||
1.421 | 2 | 6 | ||
1.177 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.203 | 1 | 3 |
1.203 | 1 | 4 | ||
1.203 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.199 | 1 | 4 |
1.199 | 1 | 5 | ||
1.199 | 1 | 6 | ||
B5H9 | pentaborane9 | 1.175 | 3 | 7 |
1.338 | 3 | 11 | ||
1.338 | 3 | 14 | ||
1.175 | 4 | 8 | ||
1.338 | 4 | 11 | ||
1.338 | 4 | 12 | ||
1.175 | 5 | 9 | ||
1.338 | 5 | 12 | ||
1.338 | 5 | 13 | ||
1.175 | 6 | 10 | ||
1.338 | 6 | 13 | ||
1.338 | 6 | 14 |