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/cc-pVDZ
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 |
---|---|
1.754 | 0.091 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.578 |
Highest value | CH3SH2+ | protonated methylsulfide | 1.845 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.634 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.619 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.645 | 1 | 2 |
CH3SH | Methanethiol | 1.834 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.812 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.845 | 1 | 2 |
CS2 | Carbon disulfide | 1.580 | 1 | 2 |
1.580 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.589 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.578 | 1 | 2 |
HSCN | thiocyanic acid | 1.724 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.594 | 2 | 3 |
CH2CS | Thioketene | 1.584 | 2 | 3 |
CHSNH2 | thioformamide | 1.655 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.778 | 2 | 3 |
C2H4S | Thiirane | 1.839 | 1 | 2 |
1.839 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.831 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.833 | 1 | 2 |
1.833 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.840 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.824 | 1 | 2 |
1.824 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.765 | 1 | 2 |
1.765 | 1 | 3 | ||
1.765 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.665 | 1 | 2 |
C3H3NS | Thiazole | 1.752 | 1 | 2 |
1.740 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.791 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.802 | 1 | 4 |
1.802 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.779 | 1 | 2 |
1.779 | 1 | 3 | ||
C4H9SH | 1-Butanethiol | 1.844 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.676 | 1 | 3 |
1.676 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.831 | 1 | 4 |
1.831 | 1 | 6 | ||
1.831 | 2 | 4 | ||
1.831 | 2 | 5 | ||
1.831 | 3 | 5 | ||
1.831 | 3 | 6 |