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/aug-cc-pVTZ
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.50 | 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 |
---|---|
1.738 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS | carbon monosulfide | 1.533 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.853 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.533 | 1 | 2 |
H2CS- | thioformaldehyde anion | 1.710 | 1 | 2 |
H2CS | Thioformaldehyde | 1.606 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.589 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.618 | 1 | 2 |
CH3SH | Methanethiol | 1.818 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.775 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.823 | 1 | 2 |
CS2 | Carbon disulfide | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.563 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.551 | 1 | 2 |
HSCN | thiocyanic acid | 1.692 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.569 | 2 | 3 |
CH2CS | Thioketene | 1.557 | 2 | 3 |
CHSNH2 | thioformamide | 1.637 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.757 | 2 | 3 |
C2H4S | Thiirane | 1.814 | 1 | 2 |
1.814 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.755 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.815 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.816 | 1 | 2 |
1.816 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.616 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.826 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.807 | 1 | 2 |
1.807 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.779 | 1 | 2 |
1.779 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.737 | 1 | 2 |
1.737 | 1 | 3 | ||
1.737 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.651 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.816 | 1 | 3 |
1.816 | 1 | 4 | ||
C3H6S | Thietane | 1.843 | 1 | 2 |
1.843 | 1 | 3 | ||
C3H6S | Thiirane, methyl- | 1.824 | 2 | 4 |
1.808 | 3 | 4 | ||
C3H3NS | Thiazole | 1.728 | 1 | 2 |
1.715 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.780 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.789 | 1 | 4 |
1.789 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.754 | 1 | 2 |
1.753 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.853 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.829 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.659 | 1 | 3 |
1.659 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.811 | 1 | 4 |
1.811 | 1 | 6 | ||
1.811 | 2 | 4 | ||
1.811 | 2 | 5 | ||
1.811 | 3 | 5 | ||
1.811 | 3 | 6 |