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/cc-pVQZ
9 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.694 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.547 |
Highest value | CH3CH2SH | ethanethiol | 1.822 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.713 | 1 | 2 |
H2CS | Thioformaldehyde | 1.607 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.590 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.615 | 1 | 2 |
CH3SH | Methanethiol | 1.814 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.785 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.635 | 1 | 2 |
1.635 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.552 | 1 | 2 |
1.552 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.566 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.547 | 1 | 2 |
CH2CS | Thioketene | 1.557 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.757 | 2 | 3 |
C2H4S | Thiirane | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.758 | 2 | 3 |
HSCH2SH | Methanedithiol | 1.810 | 1 | 2 |
1.810 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.822 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
1.803 | 1 | 3 | ||
Cl2CS | Thiophosgene | 1.597 | 1 | 2 |