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/Def2TZVPP
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
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 |
---|---|
1.710 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCTe | Carbon sulfide Telluride | 1.542 |
Highest value | C4H9SH | 1-Butanethiol | 1.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.704 | 1 | 2 |
H2CS | Thioformaldehyde | 1.599 | 1 | 2 |
CH3SH | Methanethiol | 1.808 | 1 | 2 |
CS2 | Carbon disulfide | 1.548 | 1 | 2 |
1.548 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.557 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.544 | 1 | 2 |
SCTe | Carbon sulfide Telluride | 1.542 | 1 | 2 |
HSCN | thiocyanic acid | 1.685 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.563 | 2 | 3 |
CH2CS | Thioketene | 1.550 | 2 | 3 |
CHSNH2 | thioformamide | 1.630 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.748 | 2 | 3 |
C2H4S | Thiirane | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.745 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.804 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.806 | 1 | 2 |
1.806 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.608 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.815 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.797 | 1 | 2 |
1.797 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.767 | 1 | 2 |
1.767 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.732 | 1 | 2 |
1.732 | 1 | 3 | ||
1.732 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.643 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.801 | 1 | 3 |
1.801 | 1 | 4 | ||
C3H3NS | Thiazole | 1.716 | 1 | 2 |
1.705 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.773 | 1 | 4 |
1.773 | 1 | 5 | ||
C4H9SH | 1-Butanethiol | 1.819 | 1 | 2 |