Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/aug-cc-pVQZ
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.45 | 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 |
---|---|
1.685 | 0.112 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.473 |
Highest value | CH3CH2SH | ethanethiol | 1.834 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.623 | 1 | 2 |
CS | carbon monosulfide | 1.533 | 1 | 2 |
HCS- | Thioformyl anion | 1.677 | 1 | 3 |
HCS+ | Thioformyl cation | 1.473 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.714 | 1 | 2 |
H2CS | Thioformaldehyde | 1.608 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.589 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.619 | 1 | 2 |
CH3SH | Methanethiol | 1.826 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.783 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.634 | 1 | 2 |
1.634 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.555 | 1 | 2 |
1.555 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.564 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.633 | 1 | 3 |
SCN | thiocyanato radical | 1.628 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.551 | 1 | 2 |
CH2CS | Thioketene | 1.557 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.762 | 2 | 3 |
C2H4S | Thiirane | 1.826 | 1 | 2 |
1.826 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.760 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.823 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.823 | 1 | 2 |
1.823 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.834 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.815 | 1 | 2 |
1.815 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.786 | 1 | 2 |
1.786 | 1 | 3 | ||
Cl2CS | Thiophosgene | 1.600 | 1 | 2 |
CH2CHSCHCH2 | Divinyl sulfide | 1.759 | 1 | 2 |
1.758 | 1 | 3 |