Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/cc-pVTZ
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.716 | 0.095 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.558 |
Highest value | CH3SH2+ | protonated methylsulfide | 1.823 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.619 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.600 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.626 | 1 | 2 |
CH3SH | Methanethiol | 1.820 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.789 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.823 | 1 | 2 |
CS2 | Carbon disulfide | 1.562 | 1 | 2 |
1.562 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.570 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.558 | 1 | 2 |
HSCN | thiocyanic acid | 1.703 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.576 | 2 | 3 |
CH2CS | Thioketene | 1.565 | 2 | 3 |
CHSNH2 | thioformamide | 1.641 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.761 | 2 | 3 |
C2H4S | Thiirane | 1.821 | 1 | 2 |
1.821 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.815 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.816 | 1 | 2 |
1.816 | 1 | 3 | ||
CH3SCH3 | Dimethyl sulfide | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.787 | 1 | 2 |
1.787 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.745 | 1 | 2 |
1.745 | 1 | 3 | ||
1.745 | 1 | 4 | ||
C3H3NS | Thiazole | 1.732 | 1 | 2 |
1.722 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.779 | 1 | 4 |
1.779 | 1 | 5 | ||
C2H4N2S2 | Ethanedithioamide | 1.661 | 1 | 3 |
1.661 | 2 | 4 |