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/cc-pVDZ
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
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 |
---|---|
1.743 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.565 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.899 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.714 | 1 | 2 |
H2CS | Thioformaldehyde | 1.615 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.589 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.625 | 1 | 2 |
CH3SH | Methanethiol | 1.809 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.751 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.807 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.651 | 1 | 2 |
1.651 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.566 | 1 | 2 |
1.566 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.571 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.565 | 1 | 2 |
HSCN | thiocyanic acid | 1.688 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.577 | 2 | 3 |
CH2CS | Thioketene | 1.568 | 2 | 3 |
CHSNH2 | thioformamide | 1.642 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.752 | 2 | 3 |
C2H4S | Thiirane | 1.815 | 1 | 2 |
1.815 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.747 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.806 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.625 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.818 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.798 | 1 | 2 |
1.798 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.761 | 1 | 2 |
1.761 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.746 | 1 | 2 |
1.746 | 1 | 3 | ||
1.746 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.610 | 1 | 2 |
NH2CSNH2 | Thiourea | 1.667 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.656 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.819 | 1 | 3 |
1.819 | 1 | 4 | ||
C3H6S | Thietane | 1.842 | 1 | 2 |
1.842 | 1 | 3 | ||
CH3CSCH3 | Thioacetone | 1.638 | 1 | 2 |
CH3CHSHCH3 | 2-Propanethiol | 1.829 | 1 | 2 |
C3H7SH | 1-Propanethiol | 1.821 | 10 | 12 |
C3H3NS | Thiazole | 1.737 | 1 | 2 |
1.716 | 1 | 3 | ||
C4H4S | Thiophene | 1.718 | 1 | 2 |
1.718 | 1 | 3 | ||
CH5N3S | Hydrazinecarbothioamide | 1.669 | 3 | 4 |
CH3SO2NH2 | methanesulfonamide | 1.777 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.789 | 1 | 4 |
1.789 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.747 | 1 | 2 |
1.748 | 1 | 3 | ||
C3H8S2 | 1,3-Propanedithiol | 1.820 | 2 | 6 |
1.820 | 3 | 7 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.844 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.821 | 1 | 2 |
C2H5SC2H5 | Diethyl sulfide | 1.810 | 1 | 2 |
1.810 | 1 | 3 | ||
C2H4N2S2 | Ethanedithioamide | 1.666 | 1 | 3 |
1.666 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.808 | 1 | 4 |
1.808 | 1 | 6 | ||
1.808 | 2 | 4 | ||
1.808 | 2 | 5 | ||
1.808 | 3 | 5 | ||
1.808 | 3 | 6 | ||
C4H10OS | Diethyl sulfoxide | 1.833 | 9 | 14 |
1.852 | 12 | 14 | ||
C5H12S | 1-Pentanethiol | 1.821 | 1 | 3 |
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.899 | 1 | 2 |