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=FULL/cc-pVQZ
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 |
---|---|
1.700 | 0.101 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS | carbon monosulfide | 1.534 |
Highest value | CH3CH2SH | ethanethiol | 1.809 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.534 | 1 | 2 |
HCS- | Thioformyl anion | 1.669 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.695 | 1 | 2 |
H2CS | Thioformaldehyde | 1.606 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.562 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.608 | 1 | 2 |
CH3SH | Methanethiol | 1.805 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.769 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.626 | 1 | 2 |
1.626 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.555 | 1 | 2 |
1.555 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.558 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.555 | 1 | 2 |
CH2CS | Thioketene | 1.552 | 2 | 3 |
NHCHSH | Methanimidothioic acid | 1.745 | 2 | 3 |
C2H4S | Thiirane | 1.808 | 1 | 2 |
1.808 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.747 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.800 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.802 | 1 | 2 |
1.802 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.809 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.794 | 1 | 2 |
1.794 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.767 | 1 | 2 |
1.767 | 1 | 3 | ||
Cl2CS | Thiophosgene | 1.599 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.792 | 1 | 3 |
1.792 | 1 | 4 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.744 | 1 | 2 |
1.743 | 1 | 3 |