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)=FULL/aug-cc-pVDZ
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.740 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.580 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.869 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.740 | 1 | 2 |
H2CS | Thioformaldehyde | 1.638 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.619 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.647 | 1 | 2 |
CH3SH | Methanethiol | 1.842 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.818 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.854 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.666 | 1 | 2 |
1.666 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.582 | 1 | 2 |
1.582 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.591 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.580 | 1 | 2 |
HSCN | thiocyanic acid | 1.726 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.596 | 2 | 3 |
CH2CS | Thioketene | 1.587 | 2 | 3 |
CHSNH2 | thioformamide | 1.659 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.778 | 2 | 3 |
C2H4S | Thiirane | 1.852 | 1 | 2 |
1.852 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.836 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.837 | 1 | 2 |
1.837 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.848 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.831 | 1 | 2 |
1.831 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.815 | 1 | 2 |
1.815 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.761 | 1 | 2 |
1.761 | 1 | 3 | ||
1.761 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.625 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.652 | 1 | 2 |
C3H3NS | Thiazole | 1.753 | 1 | 2 |
1.744 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.799 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.808 | 1 | 4 |
1.808 | 1 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.869 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.852 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.679 | 1 | 3 |
1.679 | 2 | 4 |