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=FULL/aug-cc-pVDZ
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
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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 |
---|---|
1.732 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.570 |
Highest value | CH3SH2+ | protonated methylsulfide | 1.849 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.736 | 1 | 2 |
H2CS | Thioformaldehyde | 1.629 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.616 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.639 | 1 | 2 |
CH3SH | Methanethiol | 1.837 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.815 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.849 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.658 | 1 | 2 |
1.658 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.573 | 1 | 2 |
1.573 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.587 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.570 | 1 | 2 |
HSCN | thiocyanic acid | 1.724 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.592 | 2 | 3 |
CH2CS | Thioketene | 1.580 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.774 | 2 | 3 |
C2H4S | Thiirane | 1.842 | 1 | 2 |
1.842 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.779 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.831 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.832 | 1 | 2 |
1.832 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.634 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.842 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.826 | 1 | 2 |
1.826 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.811 | 1 | 2 |
1.811 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.754 | 1 | 2 |
1.754 | 1 | 3 | ||
1.754 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.616 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.665 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.642 | 1 | 2 |
C3H3NS | Thiazole | 1.747 | 1 | 2 |
1.740 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.791 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.799 | 1 | 4 |
1.799 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.782 | 1 | 2 |
1.779 | 1 | 3 | ||
C4H9SH | 1-Butanethiol | 1.845 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.673 | 1 | 3 |
1.673 | 2 | 4 |