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

Listing of experimental geometry data for CH2SHCH2SH (1,2-Ethanedithiol)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
0.30996 0.07469 0.06456
Rotational Constants from 1984Nan/Chu:1051
Calculated rotational constants for CH2SHCH2SH (1,2-Ethanedithiol).

Point Group C2h

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
rCH 1.120 1 9 1976Hellwege(II/7)
rSH 1.400 3 5 1976Hellwege(II/7)
rCC 1.530 1 2 1976Hellwege(II/7)
rCS 1.819 1 4 1976Hellwege(II/7)
aCCS 112 1 2 3 1976Hellwege(II/7)
aHCS 107 3 2 7 1976Hellwege(II/7)
aHSC 90.5 1 4 6 1976Hellwege(II/7)
picture of 1,2-Ethanedithiol

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
H-S 2
C-C 1
C-S 2

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)
 

Calculated geometries for CH2SHCH2SH (1,2-Ethanedithiol).


References
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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
1984Nan/Chu:1051 Nandi, R.N.; Su, C.F.; Marlin, D.H. "Microwave spectrum, dipole moment, and conformation of ethanedithiol." Journal of Chemical Physics. 81, 1051-1053 (1984) 10.1063/1.447743

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