Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/cc-pV(T+d)Z
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.705 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2CS | Thioketene | 1.550 |
Highest value | CH3CH2SH | ethanethiol | 1.815 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.600 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.609 | 1 | 2 |
CH3SH | Methanethiol | 1.809 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.812 | 1 | 2 |
OCS | Carbonyl sulfide | 1.560 | 1 | 3 |
CH2CS | Thioketene | 1.550 | 2 | 3 |
C2H4S | Thiirane | 1.802 | 1 | 2 |
1.802 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.802 | 1 | 2 |
CH3CHS | Thioacetaldehyde | 1.602 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.815 | 2 | 3 |
CS3-- | Carbonotrithioate | 1.729 | 1 | 2 |
1.729 | 1 | 3 | ||
1.729 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.588 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.637 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.758 | 1 | 4 |
1.758 | 1 | 5 |