Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/cc-pVDZ
18 | |||||||||||||||||||||||||||||||
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
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 | 1.95 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.728 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.508 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.866 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.677 | 1 | 2 |
CS | carbon monosulfide | 1.567 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.519 | 1 | 2 |
HCS- | Thioformyl anion | 1.721 | 1 | 3 |
HCS+ | Thioformyl cation | 1.508 | 1 | 3 |
H2CS | Thioformaldehyde | 1.635 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.618 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.645 | 1 | 2 |
CH3SH | Methanethiol | 1.836 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.814 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.847 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.670 | 1 | 2 |
1.670 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.580 | 1 | 2 |
1.580 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.582 | 1 | 2 |
1.582 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.589 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.672 | 1 | 3 |
SCN | thiocyanato radical | 1.669 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.578 | 1 | 2 |
HSCN | thiocyanic acid | 1.726 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.594 | 2 | 3 |
CH2CS | Thioketene | 1.585 | 2 | 3 |
CHSNH2 | thioformamide | 1.656 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.780 | 2 | 3 |
C2H4S | Thiirane | 1.841 | 1 | 2 |
1.841 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.833 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.835 | 1 | 2 |
1.835 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.842 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.825 | 1 | 2 |
1.825 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.811 | 1 | 2 |
1.811 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.765 | 1 | 2 |
1.765 | 1 | 3 | ||
1.765 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.624 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.666 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.649 | 1 | 2 |
C3H3NS | Thiazole | 1.754 | 1 | 2 |
1.742 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.793 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.804 | 1 | 4 |
1.804 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.782 | 1 | 2 |
1.781 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.866 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.846 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.676 | 1 | 3 |
1.676 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.833 | 1 | 4 |
1.833 | 2 | 4 | ||
1.833 | 2 | 5 | ||
1.833 | 3 | 5 | ||
1.833 | 3 | 6 | ||
1.833 | 1 | 6 |