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=FULL/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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.209 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.166 |
Highest value | B2H6 | Diborane | 1.308 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.166 | 1 | 2 |
HBBH | Diborane(2) | 1.168 | 1 | 3 |
1.168 | 2 | 4 | ||
B2H4 | Diborane(4) D2d | 1.192 | 1 | 3 |
1.192 | 1 | 4 | ||
1.192 | 2 | 5 | ||
1.192 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.190 | 1 | 3 |
1.190 | 1 | 4 | ||
B2H6 | Diborane | 1.308 | 1 | 3 |
1.308 | 1 | 4 | ||
1.183 | 1 | 5 | ||
1.183 | 1 | 6 | ||
1.308 | 2 | 3 | ||
1.308 | 2 | 4 | ||
1.183 | 2 | 7 | ||
1.183 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.200 | 1 | 4 |
1.200 | 1 | 5 | ||
1.200 | 1 | 6 |