Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/cc-pV(T+d)Z
7 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
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 |
---|---|
1.725 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2CS | Thioketene | 1.564 |
Highest value | CH3CH2SH | ethanethiol | 1.837 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.614 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.625 | 1 | 2 |
CH3SH | Methanethiol | 1.824 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.824 | 1 | 2 |
OCS | Carbonyl sulfide | 1.568 | 1 | 3 |
CH2CS | Thioketene | 1.564 | 2 | 3 |
C2H4S | Thiirane | 1.822 | 1 | 2 |
1.822 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.822 | 1 | 2 |
CH3CHS | Thioacetaldehyde | 1.624 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.837 | 2 | 3 |
CS3-- | Carbonotrithioate | 1.750 | 1 | 2 |
1.750 | 1 | 3 | ||
1.750 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.607 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.657 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.797 | 1 | 4 |
1.797 | 1 | 5 |