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(T)/6-31G**
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
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) |
Average bond length | Standard deviation |
---|---|
1.222 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.166 |
Highest value | B2H6+ | Diborane cation | 1.404 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.235 | 1 | 2 |
BH2 | boron dihydride | 1.186 | 1 | 2 |
1.186 | 1 | 3 | ||
BH3 | boron trihydride | 1.187 | 1 | 2 |
1.187 | 1 | 3 | ||
1.187 | 1 | 4 | ||
BH4 | borohydride | 1.278 | 1 | 2 |
1.278 | 1 | 3 | ||
1.180 | 1 | 4 | ||
1.180 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.166 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.170 | 1 | 2 |
HBBH | Diborane(2) | 1.174 | 1 | 3 |
1.174 | 2 | 4 | ||
HBNH | Boranimine | 1.167 | 1 | 3 |
CH2BH | methyleneborane | 1.172 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.338 | 1 | 3 |
1.338 | 1 | 4 | ||
1.172 | 1 | 5 | ||
1.338 | 2 | 3 | ||
1.338 | 2 | 4 | ||
1.172 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.194 | 1 | 3 |
1.194 | 1 | 4 | ||
1.194 | 2 | 5 | ||
1.194 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.191 | 1 | 3 |
1.191 | 1 | 4 | ||
CH3BH2 | methylborane | 1.192 | 2 | 6 |
1.192 | 2 | 7 | ||
B2H6 | Diborane | 1.309 | 1 | 3 |
1.309 | 1 | 4 | ||
1.185 | 1 | 5 | ||
1.185 | 1 | 6 | ||
1.309 | 2 | 3 | ||
1.309 | 2 | 4 | ||
1.185 | 2 | 7 | ||
1.185 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.251 | 1 | 3 |
1.245 | 1 | 4 | ||
1.245 | 1 | 6 | ||
1.251 | 1 | 7 | ||
1.404 | 2 | 4 | ||
1.180 | 2 | 5 | ||
1.404 | 2 | 6 | ||
1.180 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.206 | 1 | 3 |
1.206 | 1 | 4 | ||
1.206 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.203 | 1 | 3 |
1.203 | 1 | 4 | ||
1.203 | 1 | 5 | ||
BHF2 | Difluoroborane | 1.181 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.179 | 1 | 2 |
BH3CO | Borane carbonyl | 1.202 | 1 | 4 |
1.202 | 1 | 5 | ||
1.202 | 1 | 6 |