Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD=FULL/aug-cc-pVTZ
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6 | ||||||||||||||||||||||||||||
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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 |
---|---|
1.713 | 0.099 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS | carbon monosulfide | 1.530 |
Highest value | C3H6S | Thietane | 1.839 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.530 | 1 | 2 |
H2CS- | thioformaldehyde anion | 1.712 | 1 | 2 |
H2CS | Thioformaldehyde | 1.607 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.592 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.617 | 1 | 2 |
CH3SH | Methanethiol | 1.812 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.786 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.820 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.630 | 1 | 2 |
1.630 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.552 | 1 | 2 |
1.552 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.566 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.548 | 1 | 2 |
HSCN | thiocyanic acid | 1.701 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.573 | 2 | 3 |
CHSNH2 | thioformamide | 1.635 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.757 | 2 | 3 |
C2H4S | Thiirane | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.758 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.808 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.614 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.818 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.782 | 1 | 2 |
1.782 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
1.732 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.598 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.645 | 1 | 2 |
C3H6S | Thietane | 1.839 | 1 | 2 |
1.839 | 1 | 3 | ||
C3H6S | Thiirane, methyl- | 1.816 | 2 | 4 |
1.807 | 3 | 4 | ||
C3H3NS | Thiazole | 1.724 | 1 | 2 |
1.717 | 1 | 3 |