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)/TZVP
18 | ||||||||||||||||||||||||||||
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 | 1.95 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.743 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SCSe | Carbon sulfide selenide | 1.568 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.858 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.733 | 1 | 2 |
H2CS | Thioformaldehyde | 1.630 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.613 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.639 | 1 | 2 |
CH3SH | Methanethiol | 1.836 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.815 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.847 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.661 | 1 | 2 |
1.661 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.571 | 1 | 2 |
1.571 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.578 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.568 | 1 | 2 |
HSCN | thiocyanic acid | 1.719 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.584 | 2 | 3 |
CH2CS | Thioketene | 1.575 | 2 | 3 |
CHSNH2 | thioformamide | 1.651 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.776 | 2 | 3 |
C2H4S | Thiirane | 1.842 | 1 | 2 |
1.842 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.831 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.832 | 1 | 2 |
1.832 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.840 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.825 | 1 | 2 |
1.825 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.759 | 1 | 2 |
1.759 | 1 | 3 | ||
1.759 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.616 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.661 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.644 | 1 | 2 |
C3H3NS | Thiazole | 1.752 | 1 | 2 |
1.740 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.800 | 1 | 2 |
CH2CHSCHCH2 | Divinyl sulfide | 1.780 | 1 | 2 |
1.779 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.858 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.845 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.672 | 1 | 3 |
1.672 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.829 | 1 | 4 |
1.829 | 1 | 6 | ||
1.829 | 2 | 4 | ||
1.829 | 2 | 5 | ||
1.829 | 3 | 5 | ||
1.829 | 3 | 6 |