Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/cc-pVQZ
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
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 |
---|---|
1.734 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.558 |
Highest value | CH3CH2SH | ethanethiol | 1.838 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.722 | 1 | 2 |
H2CS | Thioformaldehyde | 1.614 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.595 | 1 | 2 |
CH3SH | Methanethiol | 1.830 | 1 | 2 |
CS2 | Carbon disulfide | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.566 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.558 | 1 | 2 |
CH2CS | Thioketene | 1.561 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.764 | 2 | 3 |
C2H4S | Thiirane | 1.823 | 1 | 2 |
1.823 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.760 | 2 | 3 |
HSCH2SH | Methanedithiol | 1.827 | 1 | 2 |
1.827 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.838 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.817 | 1 | 2 |
1.817 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.787 | 1 | 2 |
1.787 | 1 | 3 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.835 | 1 | 3 |
1.835 | 1 | 4 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.758 | 1 | 2 |
1.757 | 1 | 3 |