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/6-31G**
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
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 |
---|---|
1.219 | 0.057 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.168 |
Highest value | B2H6+ | Diborane cation | 1.409 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.234 | 1 | 2 |
BH2 | boron dihydride | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
BH3 | boron trihydride | 1.187 | 1 | 2 |
1.187 | 1 | 3 | ||
1.187 | 1 | 4 | ||
BH4- | borohydride anion | 1.234 | 1 | 2 |
1.234 | 1 | 3 | ||
1.234 | 1 | 4 | ||
1.234 | 1 | 5 | ||
HBS | hydrogen boron sulfide | 1.168 | 1 | 2 |
HBBH | Diborane(2) | 1.173 | 1 | 3 |
1.173 | 2 | 4 | ||
BH2NH2 | Boranamine | 1.190 | 1 | 3 |
1.190 | 1 | 4 | ||
B2H6+ | Diborane cation | 1.250 | 1 | 3 |
1.242 | 1 | 4 | ||
1.242 | 1 | 6 | ||
1.249 | 1 | 7 | ||
1.409 | 2 | 4 | ||
1.179 | 2 | 5 | ||
1.409 | 2 | 6 | ||
1.178 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.201 | 1 | 4 |
1.201 | 1 | 5 | ||
1.201 | 1 | 6 |