Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/aug-cc-pVTZ
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1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.720 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2 | Carbon disulfide | 1.577 |
Highest value | CH3CH2SH | ethanethiol | 1.835 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.715 | 1 | 2 |
H2CS | Thioformaldehyde | 1.625 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.581 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.629 | 1 | 2 |
CH3SH | Methanethiol | 1.827 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.796 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.831 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.577 | 1 | 2 |
1.577 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.578 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.579 | 1 | 2 |
HSCN | thiocyanic acid | 1.708 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.583 | 2 | 3 |
CHSNH2 | thioformamide | 1.646 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.765 | 2 | 3 |
C2H4S | Thiirane | 1.833 | 1 | 2 |
1.833 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.820 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.822 | 1 | 2 |
1.822 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.835 | 2 | 3 |
CH3SCH3+ | dimethyl sulfide cation | 1.793 | 1 | 2 |
1.793 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.751 | 1 | 2 |
1.751 | 1 | 3 | ||
1.751 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.618 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.790 | 1 | 4 |
1.790 | 1 | 5 |