Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/6-311+G(3df,2p)
16 | |||||||||||||||||||||||||
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
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 |
---|---|
1.726 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.554 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.845 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.708 | 1 | 2 |
H2CS | Thioformaldehyde | 1.608 | 1 | 2 |
CH3SH | Methanethiol | 1.816 | 1 | 2 |
CS2 | Carbon disulfide | 1.556 | 1 | 2 |
1.556 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.562 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.554 | 1 | 2 |
HSCN | thiocyanic acid | 1.691 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.568 | 2 | 3 |
CH2CS | Thioketene | 1.556 | 2 | 3 |
CHSNH2 | thioformamide | 1.635 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.752 | 2 | 3 |
C2H4S | Thiirane | 1.818 | 1 | 2 |
1.818 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.753 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.812 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.814 | 1 | 2 |
1.814 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.616 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.823 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.805 | 1 | 2 |
1.805 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.778 | 1 | 2 |
1.778 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.737 | 1 | 2 |
1.737 | 1 | 3 | ||
1.737 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.647 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.806 | 1 | 3 |
1.806 | 1 | 4 | ||
C3H3NS | Thiazole | 1.723 | 1 | 2 |
1.711 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.778 | 1 | 4 |
1.778 | 1 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.845 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.826 | 1 | 2 |