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

Listing of experimental geometry data for C2H4S (Thiirane)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.73299 0.36108 0.26773
Rotational Constants from 1974Oki:Hir:111
Calculated rotational constants for C2H4S (Thiirane).

Point Group C2v

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
rCC 1.484 2 3 1998Kuc
rCH 1.083 2 4 1998Kuc
rCS 1.815 1 2 1998Kuc
aHCH 115.8 4 2 5 1998Kuc
aCSC 48.27 2 1 3 1998Kuc
aCCS 65.865 1 2 3 1998Kuc by symmetry
aHCC 117.926 2 3 6 1998Kuc by symmetry
picture of Thiirane

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 4
C-C 1
C-S 2

Atom x (Å) y (Å) z (Å)
S1 0.0000 0.0000 0.8622
C2 0.0000 0.7421 -0.7942
C3 0.0000 -0.7421 -0.7942
H4 -0.9174 1.2493 -1.0661
H5 0.9174 1.2493 -1.0661
H6 0.9174 -1.2493 -1.0661
H7 -0.9174 -1.2493 -1.0661

Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7
S11.81501.81502.47402.47402.47402.4740
C21.81501.48431.08301.08302.20942.2094
C31.81501.48432.20942.20941.08301.0830
H42.47401.08302.20941.83493.10002.4987
H52.47401.08302.20941.83492.49873.1000
H62.47402.20941.08303.10002.49871.8349
H72.47402.20941.08302.49873.10001.8349

Calculated geometries for C2H4S (Thiirane).


References
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squib reference DOI
1974Oki:Hir:111 K Okiye, C Hirose, DG Lister, J Sheridan "The rs-structure of ethylene sulphide" Chem. Phys. Lett. 24(1), 111, 1974 10.1016/0009-2614(74)80228-9
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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