Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/cc-pVTZ
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1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.220 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.163 |
Highest value | B2H6+ | Diborane cation | 1.405 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.226 | 1 | 2 |
BH2- | boron dihydride anion | 1.204 | 1 | 2 |
1.204 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.166 | 1 | 2 |
1.166 | 1 | 3 | ||
BH3 | boron trihydride | 1.184 | 1 | 2 |
1.184 | 1 | 3 | ||
1.184 | 1 | 4 | ||
BH4- | borohydride anion | 1.229 | 1 | 2 |
1.229 | 1 | 3 | ||
1.229 | 1 | 4 | ||
1.229 | 1 | 5 | ||
BH4 | borohydride | 1.279 | 1 | 2 |
1.279 | 1 | 3 | ||
1.176 | 1 | 4 | ||
1.176 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.163 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.165 | 1 | 2 |
HBBH | Diborane(2) | 1.169 | 1 | 3 |
1.169 | 2 | 4 | ||
HBNH | Boranimine | 1.166 | 1 | 3 |
CH2BH | methyleneborane | 1.167 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.336 | 1 | 3 |
1.336 | 1 | 4 | ||
1.169 | 1 | 5 | ||
1.336 | 2 | 3 | ||
1.336 | 2 | 4 | ||
1.169 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.188 | 2 | 3 |
1.236 | 2 | 4 | ||
1.236 | 2 | 5 | ||
1.236 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.190 | 1 | 3 |
1.190 | 1 | 4 | ||
1.190 | 2 | 5 | ||
1.190 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.188 | 1 | 3 |
1.188 | 1 | 4 | ||
CH3BH2 | methylborane | 1.188 | 2 | 6 |
1.188 | 2 | 7 | ||
B2H6 | Diborane | 1.304 | 1 | 3 |
1.304 | 1 | 4 | ||
1.181 | 1 | 5 | ||
1.181 | 1 | 6 | ||
1.304 | 2 | 3 | ||
1.304 | 2 | 4 | ||
1.181 | 2 | 7 | ||
1.181 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.253 | 1 | 3 |
1.244 | 1 | 4 | ||
1.244 | 1 | 6 | ||
1.253 | 1 | 7 | ||
1.405 | 2 | 4 | ||
1.176 | 2 | 5 | ||
1.405 | 2 | 6 | ||
1.176 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.199 | 1 | 3 |
1.199 | 1 | 4 | ||
1.199 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.197 | 1 | 4 |
1.197 | 1 | 5 | ||
1.197 | 1 | 6 |