Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
PBEPBE/STO-3G
35 | ||||||||||||||||||||||||||||
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.760 | 0.137 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.525 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 2.200 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.683 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.557 | 1 | 2 |
HCS- | Thioformyl anion | 1.712 | 1 | 3 |
HCS+ | Thioformyl cation | 1.525 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.714 | 1 | 2 |
H2CS | Thioformaldehyde | 1.617 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.645 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.670 | 1 | 2 |
CH3SH | Methanethiol | 1.827 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.837 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.877 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.668 | 1 | 2 |
1.668 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.573 | 1 | 2 |
1.573 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.594 | 1 | 2 |
1.594 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.577 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.659 | 1 | 3 |
SCN- | thiocyanide anion | 1.644 | 1 | 2 |
SCN | thiocyanato radical | 1.649 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.567 | 1 | 2 |
SCTe | Carbon sulfide Telluride | 1.567 | 1 | 2 |
HSCN | thiocyanic acid | 1.729 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.576 | 2 | 3 |
CH2CS | Thioketene | 1.573 | 2 | 3 |
CHSNH2 | thioformamide | 1.627 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.770 | 2 | 3 |
C2H4S | Thiirane | 1.817 | 1 | 2 |
1.817 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.768 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.839 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.840 | 1 | 2 |
1.840 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.623 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.835 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.826 | 1 | 2 |
1.826 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.841 | 1 | 2 |
1.841 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.763 | 1 | 2 |
1.763 | 1 | 3 | ||
1.763 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.597 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.634 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.981 | 1 | 3 |
1.981 | 1 | 4 | ||
CH3CSCH3 | Thioacetone | 1.630 | 1 | 2 |
C3H3NS | Thiazole | 1.768 | 1 | 2 |
1.753 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.996 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 2.037 | 1 | 4 |
2.037 | 1 | 5 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.838 | 2 | 4 |
1.838 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.855 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.839 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.683 | 1 | 3 |
1.683 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.840 | 1 | 4 |
1.840 | 2 | 4 | ||
1.840 | 2 | 5 | ||
1.840 | 3 | 5 | ||
1.840 | 3 | 6 | ||
1.840 | 1 | 6 | ||
C4H6OS | Vinyl sulfoxide | 1.955 | 1 | 3 |
1.955 | 1 | 4 | ||
C3H6S3 | Carbonotrithioic acid, dimethyl ester | 1.640 | 1 | 2 |
1.805 | 1 | 3 | ||
1.805 | 1 | 4 | ||
1.827 | 3 | 5 | ||
1.827 | 4 | 6 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 2.200 | 1 | 2 |