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**
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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 |
---|---|
1.739 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.558 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.881 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.712 | 1 | 2 |
H2CS | Thioformaldehyde | 1.612 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.586 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.622 | 1 | 2 |
CH3SH | Methanethiol | 1.808 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.750 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.805 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.644 | 1 | 2 |
1.644 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.566 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.558 | 1 | 2 |
HSCN | thiocyanic acid | 1.685 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.573 | 2 | 3 |
CH2CS | Thioketene | 1.563 | 2 | 3 |
CHSNH2 | thioformamide | 1.640 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.750 | 2 | 3 |
C2H4S | Thiirane | 1.811 | 1 | 2 |
1.811 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.746 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.804 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.808 | 1 | 2 |
1.808 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.622 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.816 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.797 | 1 | 2 |
1.797 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.760 | 1 | 2 |
1.760 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.741 | 1 | 2 |
1.741 | 1 | 3 | ||
1.741 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.606 | 1 | 2 |
NH2CSNH2 | Thiourea | 1.665 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.654 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.811 | 1 | 3 |
1.811 | 1 | 4 | ||
C3H6S | Thietane | 1.838 | 1 | 2 |
1.838 | 1 | 3 | ||
CH3CSCH3 | Thioacetone | 1.634 | 1 | 2 |
CH3CHSHCH3 | 2-Propanethiol | 1.827 | 1 | 2 |
C3H7SH | 1-Propanethiol | 1.818 | 10 | 12 |
C3H3NS | Thiazole | 1.735 | 1 | 2 |
1.712 | 1 | 3 | ||
C4H4S | Thiophene | 1.715 | 1 | 2 |
1.715 | 1 | 3 | ||
CH5N3S | Hydrazinecarbothioamide | 1.667 | 3 | 4 |
CH3SO2NH2 | methanesulfonamide | 1.770 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.781 | 1 | 4 |
1.781 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.745 | 1 | 2 |
1.746 | 1 | 3 | ||
C3H8S2 | 1,3-Propanedithiol | 1.817 | 2 | 6 |
1.817 | 3 | 7 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.840 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.818 | 1 | 2 |
C2H5SC2H5 | Diethyl sulfide | 1.808 | 1 | 2 |
1.808 | 1 | 3 | ||
C2H4N2S2 | Ethanedithioamide | 1.662 | 1 | 3 |
1.662 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.806 | 1 | 4 |
1.806 | 1 | 6 | ||
1.806 | 2 | 4 | ||
1.806 | 2 | 5 | ||
1.806 | 3 | 5 | ||
1.806 | 3 | 6 | ||
C4H10OS | Diethyl sulfoxide | 1.824 | 9 | 14 |
1.833 | 12 | 14 | ||
C5H12S | 1-Pentanethiol | 1.818 | 1 | 3 |
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.881 | 1 | 2 |