Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/cc-pVTZ
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.693 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS+ | carbon monosulfide cation | 1.462 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.843 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.635 | 1 | 2 |
CS | carbon monosulfide | 1.533 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.462 | 1 | 2 |
HCS- | Thioformyl anion | 1.684 | 1 | 3 |
HCS+ | Thioformyl cation | 1.476 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.712 | 1 | 2 |
H2CS | Thioformaldehyde | 1.608 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.581 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.615 | 1 | 2 |
CH3SH | Methanethiol | 1.819 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.795 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.825 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.638 | 1 | 2 |
1.638 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.547 | 1 | 2 |
1.547 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.568 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.669 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.550 | 1 | 2 |
HSCN | thiocyanic acid | 1.706 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.574 | 2 | 3 |
CH2CS | Thioketene | 1.559 | 2 | 3 |
CHSNH2 | thioformamide | 1.634 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.764 | 2 | 3 |
C2H4S | Thiirane | 1.818 | 1 | 2 |
1.818 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.764 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.815 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.816 | 1 | 2 |
1.816 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.613 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.825 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.739 | 1 | 2 |
1.739 | 1 | 3 | ||
1.739 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.599 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.645 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.620 | 1 | 2 |
C3H3NS | Thiazole | 1.727 | 1 | 2 |
1.720 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.770 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.777 | 1 | 4 |
1.777 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.764 | 1 | 2 |
1.762 | 1 | 3 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.814 | 2 | 4 |
1.814 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.843 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.827 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.654 | 1 | 3 |
1.654 | 2 | 4 |