Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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G3
60 | |||||||||||||||||||||||||
50 | |||||||||||||||||||||||||
40 | |||||||||||||||||||||||||
30 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
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 |
---|---|
1.236 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BH3+ | boron trihydride cation | 1.163 |
Highest value | B2H6+ | Diborane cation | 1.444 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.226 | 1 | 2 |
BH2- | boron dihydride anion | 1.220 | 1 | 2 |
1.220 | 1 | 3 | ||
BH2 | boron dihydride | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.166 | 1 | 2 |
1.166 | 1 | 3 | ||
BH3 | boron trihydride | 1.188 | 1 | 2 |
1.188 | 1 | 3 | ||
1.188 | 1 | 4 | ||
BH3+ | boron trihydride cation | 1.163 | 1 | 2 |
1.266 | 1 | 3 | ||
1.266 | 1 | 4 | ||
BH4- | borohydride anion | 1.243 | 1 | 2 |
1.243 | 1 | 3 | ||
1.243 | 1 | 4 | ||
1.243 | 1 | 5 | ||
BH4 | borohydride | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
1.182 | 1 | 4 | ||
1.182 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.167 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.168 | 1 | 2 |
HBBH | Diborane(2) | 1.172 | 1 | 3 |
1.172 | 2 | 4 | ||
HBNH | Boranimine | 1.168 | 1 | 3 |
CH2BH | methyleneborane | 1.169 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.344 | 1 | 3 |
1.344 | 1 | 4 | ||
1.170 | 1 | 5 | ||
1.344 | 2 | 3 | ||
1.344 | 2 | 4 | ||
1.170 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.195 | 2 | 3 |
1.251 | 2 | 4 | ||
1.251 | 2 | 5 | ||
1.251 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.194 | 1 | 3 |
1.194 | 1 | 4 | ||
1.194 | 2 | 5 | ||
1.194 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.193 | 1 | 3 |
1.193 | 1 | 4 | ||
CH3BH2 | methylborane | 1.193 | 2 | 6 |
1.193 | 2 | 7 | ||
B2H6 | Diborane | 1.315 | 1 | 3 |
1.315 | 1 | 4 | ||
1.185 | 1 | 5 | ||
1.185 | 1 | 6 | ||
1.315 | 2 | 3 | ||
1.315 | 2 | 4 | ||
1.185 | 2 | 7 | ||
1.185 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.259 | 1 | 3 |
1.235 | 1 | 4 | ||
1.235 | 1 | 6 | ||
1.258 | 1 | 7 | ||
1.444 | 2 | 4 | ||
1.174 | 2 | 5 | ||
1.444 | 2 | 6 | ||
1.174 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.209 | 1 | 3 |
1.209 | 1 | 4 | ||
1.209 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.205 | 1 | 3 |
1.205 | 1 | 4 | ||
1.205 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.205 | 1 | 4 |
1.205 | 1 | 5 | ||
1.205 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.181 | 1 | 5 |
1.249 | 1 | 7 | ||
1.249 | 1 | 8 | ||
1.181 | 2 | 6 | ||
1.249 | 2 | 9 | ||
1.249 | 2 | 10 | ||
1.414 | 3 | 7 | ||
1.414 | 3 | 10 | ||
1.190 | 3 | 11 | ||
1.185 | 3 | 12 | ||
1.414 | 4 | 8 | ||
1.414 | 4 | 9 | ||
1.190 | 4 | 13 | ||
1.185 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.179 | 3 | 7 |
1.345 | 3 | 11 | ||
1.345 | 3 | 14 | ||
1.179 | 4 | 8 | ||
1.345 | 4 | 11 | ||
1.345 | 4 | 12 | ||
1.179 | 5 | 9 | ||
1.345 | 5 | 12 | ||
1.345 | 5 | 13 | ||
1.179 | 6 | 10 | ||
1.345 | 6 | 13 | ||
1.345 | 6 | 14 | ||
B12H12-- | Dodecahydrododecaborate(2-) | 1.203 | 1 | 13 |
1.203 | 2 | 14 | ||
1.203 | 3 | 15 | ||
1.203 | 4 | 16 | ||
1.203 | 5 | 17 | ||
1.203 | 6 | 18 | ||
1.203 | 7 | 19 | ||
1.203 | 8 | 20 | ||
1.203 | 9 | 21 | ||
1.203 | 10 | 22 | ||
1.203 | 11 | 23 | ||
1.203 | 12 | 24 |