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 |
PBEPBEultrafine/6-31G(2df,p)
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.737 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.562 |
Highest value | C4H9SH | 1-Butanethiol | 1.840 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.727 | 1 | 2 |
H2CS | Thioformaldehyde | 1.619 | 1 | 2 |
CH3SH | Methanethiol | 1.828 | 1 | 2 |
CS2 | Carbon disulfide | 1.565 | 1 | 2 |
1.565 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.572 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.562 | 1 | 2 |
HSCN | thiocyanic acid | 1.694 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.577 | 2 | 3 |
CH2CS | Thioketene | 1.568 | 2 | 3 |
CHSNH2 | thioformamide | 1.647 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.768 | 2 | 3 |
C2H4S | Thiirane | 1.828 | 1 | 2 |
1.828 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.763 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.826 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.827 | 1 | 2 |
1.827 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.629 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.837 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.818 | 1 | 2 |
1.818 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.786 | 1 | 2 |
1.786 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.754 | 1 | 2 |
1.754 | 1 | 3 | ||
1.754 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.661 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.837 | 1 | 3 |
1.837 | 1 | 4 | ||
C3H3NS | Thiazole | 1.745 | 1 | 2 |
1.725 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.806 | 1 | 4 |
1.806 | 1 | 5 | ||
C4H9SH | 1-Butanethiol | 1.840 | 1 | 2 |