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/cc-pV(T+d)Z
8 | |||||||||||||||||||||||||
7 | |||||||||||||||||||||||||
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5 | |||||||||||||||||||||||||
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3 | |||||||||||||||||||||||||
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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 |
---|---|
1.713 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2CS | Thioketene | 1.553 |
Highest value | CH3CH2SH | ethanethiol | 1.824 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.602 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.613 | 1 | 2 |
CH3SH | Methanethiol | 1.812 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.812 | 1 | 2 |
OCS | Carbonyl sulfide | 1.559 | 1 | 3 |
CH2CS | Thioketene | 1.553 | 2 | 3 |
C2H4S | Thiirane | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.810 | 1 | 2 |
CH3CHS | Thioacetaldehyde | 1.612 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.824 | 2 | 3 |
CS3-- | Carbonotrithioate | 1.737 | 1 | 2 |
1.737 | 1 | 3 | ||
1.737 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.597 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.647 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.779 | 1 | 4 |
1.779 | 1 | 5 |