Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/cc-pV(T+d)Z
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.00 | 1.00 | 1.00 | 1.01 | 1.01 | 1.01 | 1.01 | 1.01 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.006 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3CSNH2 | Ethanethioamide | 1.004 |
Highest value | NH2CSNH2 | Thiourea | 1.007 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2CSNH2 | Thiourea | 1.005 | 3 | 5 |
1.007 | 3 | 6 | ||
1.005 | 4 | 7 | ||
1.007 | 4 | 8 | ||
CH3CSNH2 | Ethanethioamide | 1.004 | 4 | 8 |
1.005 | 4 | 9 |