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Compare Calculated Bonds for H-S

17 01 10 14 40

ROHF/aug-cc-pVQZ

Histogram of Bond lengths (in Å) vs number of species


Values greater than 3.20 are in the 3.20 bin. Values less than 1.20 are in the 1.20 bin.

histogram chart 14 line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 12 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 10 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 8 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 6 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 4 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 2 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line line line line line line line line line
histogram chart 0 line line line line histogram chart line line line line line line line line line line line line line line line line line line line line histogram chart line line line line line line line
1.20 1.40 1.60 1.80 2.00 2.20 2.40 2.60 2.80 3.00 3.20
bond lengths (Å)

Summary: (Å)
Average bond length Standard deviation
1.435 0.367

  Species Name Bond Length (Å)
Lowest value CH3CH2SH ethanethiol 1.327
Highest value H2S- Hydrogen sulfide anion 2.807

Calculated Bond lengths
Click on entry for all calculated results.
Species Name Bond Length (Å) Atom1 index Atom2 index
HS- mercapto anion 1.334 1 2
HS Mercapto radical 1.331 1 2
HS+ sulfur monohydride cation 1.349 1 2
H2S- Hydrogen sulfide anion 1.333 1 2
    2.807 1 3
H2S+ Hydrogen sulfide cation 1.344 1 2
    1.344 1 3
H3S+ Sulfonium cation 1.339 1 2
    1.339 1 3
    1.339 1 4
HS2 Thiosulfeno radical 1.332 2 3
H2S2+ hydrogen disulfide cation 1.337 1 3
    1.337 2 4
CH3SH+ Methanethiol cation 1.339 2 3
CH3CH2SH ethanethiol 1.327 3 9