Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/daug-cc-pVTZ
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.237 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.180 |
Highest value | B2H6+ | Diborane cation | 1.351 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.180 | 1 | 2 |
HBBH | Diborane(2) | 1.182 | 1 | 3 |
1.182 | 2 | 4 | ||
B2H4 | Diborane(4) D2d | 1.207 | 1 | 3 |
1.207 | 1 | 4 | ||
1.207 | 2 | 5 | ||
1.207 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
B2H6 | Diborane | 1.321 | 1 | 3 |
1.321 | 1 | 4 | ||
1.196 | 1 | 5 | ||
1.196 | 1 | 6 | ||
1.321 | 2 | 3 | ||
1.321 | 2 | 4 | ||
1.196 | 2 | 7 | ||
1.196 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.254 | 1 | 3 |
1.309 | 1 | 4 | ||
1.309 | 1 | 6 | ||
1.246 | 1 | 7 | ||
1.351 | 2 | 4 | ||
1.189 | 2 | 5 | ||
1.351 | 2 | 6 | ||
1.254 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.217 | 1 | 3 |
1.217 | 1 | 4 | ||
1.217 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.214 | 1 | 3 |
1.214 | 1 | 4 | ||
1.214 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.215 | 1 | 4 |
1.215 | 1 | 5 | ||
1.215 | 1 | 6 |