Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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SVWN/6-31G(2df,p)
30 | |||||||||||||||||||||||||||||||
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.730 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.549 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.880 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.703 | 1 | 2 |
H2CS | Thioformaldehyde | 1.604 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.578 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.614 | 1 | 2 |
CH3SH | Methanethiol | 1.800 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.742 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.795 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.632 | 1 | 2 |
1.632 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.552 | 1 | 2 |
1.552 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.558 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.549 | 1 | 2 |
HSCN | thiocyanic acid | 1.673 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.564 | 2 | 3 |
CH2CS | Thioketene | 1.554 | 2 | 3 |
CHSNH2 | thioformamide | 1.632 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.742 | 2 | 3 |
C2H4S | Thiirane | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.737 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.796 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.798 | 1 | 2 |
1.798 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.614 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.808 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.789 | 1 | 2 |
1.789 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.751 | 1 | 2 |
1.751 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.731 | 1 | 2 |
1.731 | 1 | 3 | ||
1.731 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.598 | 1 | 2 |
NH2CSNH2 | Thiourea | 1.657 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.645 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.799 | 1 | 3 |
1.799 | 1 | 4 | ||
C3H6S | Thietane | 1.830 | 1 | 2 |
1.830 | 1 | 3 | ||
CH3CSCH3 | Thioacetone | 1.625 | 1 | 2 |
CH3CHSHCH3 | 2-Propanethiol | 1.816 | 1 | 2 |
C3H7SH | 1-Propanethiol | 1.809 | 10 | 12 |
C3H3NS | Thiazole | 1.723 | 1 | 2 |
1.703 | 1 | 3 | ||
C4H4S | Thiophene | 1.704 | 1 | 2 |
1.704 | 1 | 3 | ||
CH5N3S | Hydrazinecarbothioamide | 1.659 | 3 | 4 |
CH3SO2NH2 | methanesulfonamide | 1.760 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.768 | 1 | 4 |
1.768 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.734 | 1 | 2 |
1.735 | 1 | 3 | ||
C3H8S2 | 1,3-Propanedithiol | 1.808 | 2 | 6 |
1.808 | 3 | 7 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.828 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.809 | 1 | 2 |
C2H5SC2H5 | Diethyl sulfide | 1.798 | 1 | 2 |
1.798 | 1 | 3 | ||
C2H4N2S2 | Ethanedithioamide | 1.654 | 1 | 3 |
1.654 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.796 | 1 | 4 |
1.796 | 1 | 6 | ||
1.796 | 2 | 4 | ||
1.796 | 2 | 5 | ||
1.796 | 3 | 5 | ||
1.796 | 3 | 6 | ||
C4H10OS | Diethyl sulfoxide | 1.812 | 9 | 14 |
1.821 | 12 | 14 | ||
C5H12S | 1-Pentanethiol | 1.809 | 1 | 3 |
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.880 | 1 | 2 |