Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)=FULL/aug-cc-pVQZ
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 |
---|---|
1.672 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.555 |
Highest value | C2H4S | Thiirane | 1.816 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.615 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.594 | 1 | 2 |
CH3SH | Methanethiol | 1.814 | 1 | 2 |
CS2 | Carbon disulfide | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.567 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.555 | 1 | 2 |
CH2CS | Thioketene | 1.562 | 2 | 3 |
C2H4S | Thiirane | 1.816 | 1 | 2 |
1.816 | 1 | 3 | ||
CH3SCH3 | Dimethyl sulfide | 1.803 | 1 | 2 |
1.803 | 1 | 3 |