Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP3=FULL/aug-cc-pVTZ
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 |
---|---|
1.703 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.543 |
Highest value | CH3CH2SH | ethanethiol | 1.821 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.705 | 1 | 2 |
H2CS | Thioformaldehyde | 1.605 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.574 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.611 | 1 | 2 |
CH3SH | Methanethiol | 1.814 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.785 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.819 | 1 | 2 |
CS2 | Carbon disulfide | 1.547 | 1 | 2 |
1.547 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.562 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.543 | 1 | 2 |
HSCN | thiocyanic acid | 1.697 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.569 | 2 | 3 |
CH2CS | Thioketene | 1.553 | 2 | 3 |
CHSNH2 | thioformamide | 1.631 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.756 | 2 | 3 |
C2H4S | Thiirane | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.757 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.808 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.609 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.821 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.729 | 1 | 2 |
1.729 | 1 | 3 | ||
1.729 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.641 | 1 | 2 |
CH2CHSCHCH2 | Divinyl sulfide | 1.757 | 1 | 2 |
1.755 | 1 | 3 |