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 |
CCSD(T)/cc-pVQZ
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 |
---|---|
1.708 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.557 |
Highest value | CH3CH2SH | ethanethiol | 1.827 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.717 | 1 | 2 |
H2CS | Thioformaldehyde | 1.616 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.595 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.624 | 1 | 2 |
CH3SH | Methanethiol | 1.818 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.786 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.642 | 1 | 2 |
1.642 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.569 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.557 | 1 | 2 |
CH2CS | Thioketene | 1.563 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.760 | 2 | 3 |
C2H4S | Thiirane | 1.821 | 1 | 2 |
1.821 | 1 | 3 | ||
HSCH2SH | Methanedithiol | 1.815 | 1 | 2 |
1.815 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.827 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.807 | 1 | 2 |
1.807 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.784 | 1 | 2 |
1.784 | 1 | 3 |