Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/cc-pV(T+d)Z
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
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 |
---|---|
1.710 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS | Thioformyl radical | 1.503 |
Highest value | C3H6S | Thietane | 1.839 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.540 | 1 | 2 |
HCS | Thioformyl radical | 1.503 | 1 | 3 |
H2CS | Thioformaldehyde | 1.610 | 1 | 2 |
CH3S | thiomethoxy | 1.792 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.613 | 1 | 2 |
CH3SH | Methanethiol | 1.811 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.811 | 1 | 2 |
CS2 | Carbon disulfide | 1.558 | 1 | 2 |
1.558 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.562 | 1 | 3 |
CH2CS | Thioketene | 1.555 | 2 | 3 |
C2H4S | Thiirane | 1.813 | 1 | 2 |
1.813 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.806 | 1 | 2 |
CH3CHS | Thioacetaldehyde | 1.615 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.819 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.800 | 1 | 2 |
1.800 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.735 | 1 | 2 |
1.735 | 1 | 3 | ||
1.735 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.603 | 1 | 2 |
NH2CSNH2 | Thiourea | 1.649 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.640 | 1 | 2 |
C3H6S | Thietane | 1.839 | 1 | 2 |
1.839 | 1 | 3 | ||
CH3SSCH3 | Disulfide, dimethyl | 1.808 | 1 | 3 |
1.808 | 2 | 4 | ||
C4H4S | Thiophene | 1.705 | 1 | 2 |
1.705 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.770 | 1 | 4 |
1.770 | 1 | 5 |