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 |
wB97X-D/STO-3G
12 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.752 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCTe | Carbon sulfide Telluride | 1.547 |
Highest value | C2H6O2S | Dimethyl sulfone | 1.946 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.701 | 1 | 2 |
H2CS | Thioformaldehyde | 1.603 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.633 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.653 | 1 | 2 |
CH3SH | Methanethiol | 1.815 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.832 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.860 | 1 | 2 |
CS2 | Carbon disulfide | 1.556 | 1 | 2 |
1.556 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.564 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.550 | 1 | 2 |
SCTe | Carbon sulfide Telluride | 1.547 | 1 | 2 |
HSCN | thiocyanic acid | 1.727 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.562 | 2 | 3 |
CH2CS | Thioketene | 1.559 | 2 | 3 |
CHSNH2 | thioformamide | 1.614 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.765 | 2 | 3 |
C2H4S | Thiirane | 1.801 | 1 | 2 |
1.801 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.766 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.822 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.825 | 1 | 2 |
1.825 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.607 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.822 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.814 | 1 | 2 |
1.814 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.830 | 1 | 2 |
1.830 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.746 | 1 | 2 |
1.746 | 1 | 3 | ||
1.746 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.620 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.911 | 1 | 3 |
1.911 | 1 | 4 | ||
C3H3NS | Thiazole | 1.751 | 1 | 2 |
1.741 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.921 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.946 | 1 | 4 |
1.946 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.776 | 1 | 2 |
1.775 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.839 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.825 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.640 | 1 | 3 |
1.640 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.825 | 1 | 4 |
1.825 | 1 | 6 | ||
1.825 | 2 | 4 | ||
1.825 | 2 | 5 | ||
1.825 | 3 | 5 | ||
1.825 | 3 | 6 |