Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/aug-cc-pVDZ
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.367 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HNS | Sulfur imide | 1.046 |
Highest value | HS+ | sulfur monohydride cation | 1.401 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.369 | 1 | 2 |
HS | Mercapto radical | 1.368 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.401 | 1 | 2 |
H2S- | Hydrogen sulfide anion | 1.392 | 1 | 2 |
1.390 | 1 | 3 | ||
H2S | Hydrogen sulfide | 1.365 | 1 | 2 |
1.365 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.392 | 1 | 2 |
1.392 | 1 | 3 | ||
D2S | Hydrogen sulfide-d2 | 1.365 | 1 | 2 |
1.365 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.385 | 1 | 2 |
1.385 | 1 | 3 | ||
1.385 | 1 | 4 | ||
HNS | Sulfur imide | 1.046 | 1 | 3 |
HS2 | Thiosulfeno radical | 1.385 | 2 | 3 |
H2S2 | Disulfane | 1.372 | 1 | 3 |
1.372 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.383 | 1 | 3 |
1.383 | 2 | 4 | ||
H2CSH+ | Thioformaldehyde, protonated | 1.384 | 1 | 5 |
CH3SH | Methanethiol | 1.366 | 2 | 3 |
CH3SH+ | Methanethiol cation | 1.386 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.380 | 2 | 6 |
1.380 | 2 | 7 | ||
HSSSH | trisulfane | 1.373 | 2 | 4 |
1.373 | 3 | 5 | ||
CH3CH2SH | ethanethiol | 1.367 | 3 | 9 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.368 | 2 | 6 |
CH2(SH)CH(CH3)CH3 | 1-Propanethiol, 2-methyl- | 1.365 | 5 | 6 |
CH3CH(SH)CH2CH3 | 2-Butanethiol | 1.369 | 1 | 2 |
C4H10S2 | 1,4-Butanedithiol | 1.366 | 1 | 7 |
1.366 | 2 | 8 | ||
C5H10S | Cyclopentanethiol | 1.367 | 15 | 16 |
C5H12S | 1-Butanethiol, 3-methyl- | 1.366 | 3 | 4 |
C5H12S | 1-Propanethiol, 2,2-dimethyl- | 1.364 | 4 | 5 |
C5H12S | 1-Butanethiol, 2-methyl- | 1.365 | 5 | 6 |
C5H12S | 2-Butanethiol, 3-methyl- | 1.366 | 9 | 10 |