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/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.520 | 0.074 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NS+ | nitrogen sulfide cation | 1.446 |
Highest value | NS- | nitrogen sulfide anion | 1.595 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NS- | nitrogen sulfide anion | 1.595 | 1 | 2 |
NS+ | nitrogen sulfide cation | 1.446 | 1 | 2 |