Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/6-311G*
35 | |||||||||||||||||||||||||
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
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 |
---|---|
1.250 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.168 |
Highest value | B4H10 | Tetraborane(10) | 1.418 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.239 | 1 | 2 |
BH4- | borohydride anion | 1.238 | 1 | 2 |
1.238 | 1 | 3 | ||
1.238 | 1 | 4 | ||
1.238 | 1 | 5 | ||
BH4 | borohydride | 1.288 | 1 | 2 |
1.288 | 1 | 3 | ||
1.185 | 1 | 4 | ||
1.185 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.169 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.172 | 1 | 2 |
HBBH | Diborane(2) | 1.174 | 1 | 3 |
1.174 | 2 | 4 | ||
HBNH | Boranimine | 1.168 | 1 | 3 |
CH2BH | methyleneborane | 1.172 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.358 | 1 | 3 |
1.358 | 1 | 4 | ||
1.172 | 1 | 5 | ||
1.358 | 2 | 3 | ||
1.358 | 2 | 4 | ||
1.172 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.199 | 1 | 3 |
1.199 | 1 | 4 | ||
1.199 | 2 | 5 | ||
1.199 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.195 | 1 | 3 |
1.195 | 1 | 4 | ||
CH3BH2 | methylborane | 1.197 | 2 | 6 |
1.197 | 2 | 7 | ||
B2H6 | Diborane | 1.318 | 1 | 3 |
1.318 | 1 | 4 | ||
1.188 | 1 | 5 | ||
1.188 | 1 | 6 | ||
1.318 | 2 | 3 | ||
1.318 | 2 | 4 | ||
1.188 | 2 | 7 | ||
1.188 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.252 | 1 | 3 |
1.290 | 1 | 4 | ||
1.290 | 1 | 6 | ||
1.250 | 1 | 7 | ||
1.365 | 2 | 4 | ||
1.177 | 2 | 5 | ||
1.365 | 2 | 6 | ||
1.235 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.210 | 1 | 3 |
1.210 | 1 | 4 | ||
1.210 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.207 | 1 | 3 |
1.207 | 1 | 4 | ||
1.207 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.209 | 1 | 4 |
1.209 | 1 | 5 | ||
1.209 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.183 | 1 | 5 |
1.258 | 1 | 7 | ||
1.258 | 1 | 8 | ||
1.183 | 2 | 6 | ||
1.258 | 2 | 9 | ||
1.258 | 2 | 10 | ||
1.418 | 3 | 7 | ||
1.418 | 3 | 10 | ||
1.193 | 3 | 11 | ||
1.188 | 3 | 12 | ||
1.418 | 4 | 8 | ||
1.418 | 4 | 9 | ||
1.193 | 4 | 13 | ||
1.188 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.182 | 3 | 7 |
1.349 | 3 | 11 | ||
1.349 | 3 | 14 | ||
1.182 | 4 | 8 | ||
1.349 | 4 | 11 | ||
1.349 | 4 | 12 | ||
1.182 | 5 | 9 | ||
1.349 | 5 | 12 | ||
1.349 | 5 | 13 | ||
1.182 | 6 | 10 | ||
1.349 | 6 | 13 | ||
1.349 | 6 | 14 |