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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 | |
MP2=FULL/cc-pV(T+d)Z
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| 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 |
|---|---|
| 1.701 | 0.103 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCS | Thioformyl radical | 1.500 |
| Highest value | C3H6S | Thietane | 1.832 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| CS | carbon monosulfide | 1.535 | 1 | 2 |
| HCS | Thioformyl radical | 1.500 | 1 | 3 |
| H2CS | Thioformaldehyde | 1.605 | 1 | 2 |
| CH3S | thiomethoxy | 1.785 | 1 | 2 |
| H2CSH+ | Thioformaldehyde, protonated | 1.608 | 1 | 2 |
| CH3SH | Methanethiol | 1.804 | 1 | 2 |
| CH3SH2+ | protonated methylsulfide | 1.803 | 1 | 2 |
| CS2 | Carbon disulfide | 1.553 | 1 | 2 |
| 1.553 | 1 | 3 | ||
| OCS | Carbonyl sulfide | 1.556 | 1 | 3 |
| SCN- | thiocyanide anion | 1.650 | 1 | 2 |
| SCN | thiocyanato radical | 1.659 | 1 | 2 |
| CH2CS | Thioketene | 1.550 | 2 | 3 |
| C2H4S | Thiirane | 1.805 | 1 | 2 |
| 1.805 | 1 | 3 | ||
| CH3SSH | Hydrogen methyl disulfide | 1.800 | 1 | 2 |
| CH3CHS | Thioacetaldehyde | 1.610 | 1 | 3 |
| CH3CH2SH | ethanethiol | 1.812 | 2 | 3 |
| CH3SCH3 | Dimethyl sulfide | 1.793 | 1 | 2 |
| 1.793 | 1 | 3 | ||
| CS3-- | Carbonotrithioate | 1.728 | 1 | 2 |
| 1.728 | 1 | 3 | ||
| 1.728 | 1 | 4 | ||
| Cl2CS | Thiophosgene | 1.598 | 1 | 2 |
| NH2CSNH2 | Thiourea | 1.645 | 1 | 2 |
| CH3CSNH2 | Ethanethioamide | 1.634 | 1 | 2 |
| C3H6S | Thietane | 1.832 | 1 | 2 |
| 1.832 | 1 | 3 | ||
| CH3SSCH3 | Disulfide, dimethyl | 1.802 | 1 | 3 |
| 1.802 | 2 | 4 | ||
| C4H4S | Thiophene | 1.699 | 1 | 2 |
| 1.699 | 1 | 3 | ||
| C2H6O2S | Dimethyl sulfone | 1.762 | 1 | 4 |
| 1.762 | 1 | 5 |