Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/TZVP
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.733 | 0.095 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.554 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.856 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.720 | 1 | 2 |
H2CS | Thioformaldehyde | 1.610 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.594 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.622 | 1 | 2 |
CH3SH | Methanethiol | 1.822 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.783 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.829 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.556 | 1 | 2 |
1.556 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.564 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.554 | 1 | 2 |
HSCN | thiocyanic acid | 1.697 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.573 | 2 | 3 |
CH2CS | Thioketene | 1.560 | 2 | 3 |
CHSNH2 | thioformamide | 1.641 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.763 | 2 | 3 |
C2H4S | Thiirane | 1.822 | 1 | 2 |
1.822 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.761 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.819 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.820 | 1 | 2 |
1.820 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.620 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.830 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.787 | 1 | 2 |
1.787 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.744 | 1 | 2 |
1.744 | 1 | 3 | ||
1.744 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.602 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.656 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.822 | 1 | 3 |
1.822 | 1 | 4 | ||
CH3CSCH3 | Thioacetone | 1.631 | 1 | 2 |
C3H3NS | Thiazole | 1.737 | 1 | 2 |
1.724 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.788 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.797 | 1 | 4 |
1.797 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.762 | 1 | 2 |
1.761 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.856 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.833 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.663 | 1 | 3 |
1.663 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.816 | 1 | 4 |
1.816 | 1 | 6 | ||
1.816 | 2 | 4 | ||
1.816 | 2 | 5 | ||
1.816 | 3 | 5 | ||
1.816 | 3 | 6 |