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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CH2SH (ethanethiol)

No experimental rotational constants available.
Calculated rotational constants for CH3CH2SH (ethanethiol).

Point Group Cs

Internal coordinates (distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rSH 1.322 3 9 1987Kuchitsu(II/15)
rCS 1.820 2 3 1987Kuchitsu(II/15)
rCC 1.529 1 2 1987Kuchitsu(II/15)
rCH 1.090 2 7 1987Kuchitsu(II/15) C near S
rCH 1.095 1 4 1987Kuchitsu(II/15) end C, in plane
rCH 1.092 1 5 1987Kuchitsu(II/15) end C, out of plane
aHSC 96.2 2 3 9 1987Kuchitsu(II/15)
aCCS 108.6 1 2 3 1987Kuchitsu(II/15)
aHCH 108.9 7 2 8 1987Kuchitsu(II/15) on C next to S
aHCC 110.2 1 2 7 1987Kuchitsu(II/15) to C next to S
aHCS 109.4 3 2 7 1987Kuchitsu(II/15)
aHCC 109.7 2 1 5 1987Kuchitsu(II/15) to end C, out of plane H
aHCC 110.6 2 1 4 1987Kuchitsu(II/15) to end C, in plane H
aHCH 108.9 4 1 5 1987Kuchitsu(II/15) end C, out to in plane
aHCH 108.1 5 1 6 1987Kuchitsu(II/15) end C, out to out of plane
dHCCS 180 3 2 1 4 1987Kuchitsu(II/15) in plane H
picture of ethanethiol

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 5
H-S 1
C-C 1
C-S 1

Atom x (Å) y (Å) z (Å)
C1 -1.6906 -0.3685 0.0000
C2 -0.5810 0.6831 0.0000
S3 1.0264 -0.1705 0.0000
H4 -2.6671 0.1261 0.0000
H5 -1.6166 -1.0051 0.8843
H6 -1.6166 -1.0051 -0.8843
H7 -0.6576 1.3123 0.8870
H8 -0.6576 1.3123 -0.8870
H9 1.7692 0.9228 0.0000

Atom - Atom Distances (Å)
  C1 C2 S3 H4 H5 H6 H7 H8 H9
C11.52872.72421.09461.09211.09212.16312.16313.6930
C21.52871.81992.15922.16892.16891.09021.09022.3624
S32.72421.81993.70542.90922.90922.41272.41271.3218
H41.09462.15923.70541.77911.77912.49642.49644.5073
H51.09212.16892.90921.77911.76852.50803.07043.9953
H61.09212.16892.90921.77911.76853.07042.50803.9953
H72.16311.09022.41272.49642.50803.07041.77412.6130
H82.16311.09022.41272.49643.07042.50801.77412.6130
H93.69302.36241.32184.50733.99533.99532.61302.6130

Calculated geometries for CH3CH2SH (ethanethiol).


References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  

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