Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/aug-cc-pV(T+d)Z
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.668 | 0.120 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2CS | Thioketene | 1.553 |
Highest value | CH3SH2+ | protonated methylsulfide | 1.814 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.602 | 1 | 2 |
CH3SH | Methanethiol | 1.813 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.814 | 1 | 2 |
OCS | Carbonyl sulfide | 1.559 | 1 | 3 |
CH2CS | Thioketene | 1.553 | 2 | 3 |