return to home page

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

Listing of experimental geometry data for CH3SCH2CH3 (Ethane, (methylthio)-)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for CH3SCH2CH3 (Ethane, (methylthio)-).

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
rCS 1.804 8 9 1987Kuchitsu(II/15) from end C
rCS 1.804 5 8 1987Kuchitsu(II/15) to ethyl side
rCC 1.530 1 5 1987Kuchitsu(II/15)
rCH 1.090 9 11 1987Kuchitsu(II/15) methyl side, in plane
rCH 1.089 9 10 1987Kuchitsu(II/15) methyl side, out of plane
rCH 1.097 5 6 1987Kuchitsu(II/15) ethyl side, out of plane
rCH 1.087 1 2 1987Kuchitsu(II/15) ethyl side, end C, in plane
rCH 1.092 1 3 1987Kuchitsu(II/15) ethyl side, end C, out of plane
aCSC 99 5 8 9 1987Kuchitsu(II/15)
aCCS 109.5 1 5 8 1987Kuchitsu(II/15)
aHCC 110.7 1 5 6 1987Kuchitsu(II/15) ethyl side, to C next to S
aHCS 108.8 6 5 8 1987Kuchitsu(II/15) to ethyl side
aHCH 108.4 6 5 7 1987Kuchitsu(II/15) ethyl side, C next to S
aHCS 106.7 8 9 11 1987Kuchitsu(II/15) to methyl side, H in plane
aHCS 110.8 8 9 10 1987Kuchitsu(II/15) to methyl side, H out of plane
aHCH 109.5 10 9 11 1987Kuchitsu(II/15) methyl side, in to out of plane
aHCH 109.5 10 9 12 1987Kuchitsu(II/15) methyl side, out to out of plane
aHCC 110.6 2 1 5 1987Kuchitsu(II/15) ethyl side, to end C
aHCH 108.2 2 1 3 1987Kuchitsu(II/15) ethyl side, end C, out to in plane
aHCH 108.6 3 1 4 1987Kuchitsu(II/15) ethyl side, end C, out to out of plane
dCCSC 180 1 5 8 9 1987Kuchitsu(II/15)
picture of Ethane, (methylthio)-

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 8
C-C 1
C-S 2

Atom x (Å) y (Å) z (Å)
C1 1.7126 -1.3167 0.0000
H2 2.1980 -0.9033 0.8866
H3 2.1980 -0.9033 -0.8866
H4 1.8653 -2.3929 0.0000
C5 0.2190 -0.9848 0.0000
H6 -0.2706 -1.4009 0.8891
H7 -0.2706 -1.4009 -0.8891
S8 0.0000 0.8058 0.0000
C9 -1.8029 0.8696 0.0000
H10 -2.2069 0.3880 0.8893
H11 -2.0790 1.9240 0.0000
H12 -2.2069 0.3880 -0.8893

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 S8 C9 H10 H11 H12
C11.09201.09201.08701.53002.17512.17512.72734.13994.36574.98784.3657
H21.09201.77311.76512.17002.51833.08142.92214.46504.59035.20324.9218
H31.09201.77311.76512.17003.08142.51832.92214.46504.92185.20324.5903
H41.08701.76511.76512.16632.51732.51733.70284.90915.01075.84755.0107
C51.53002.17002.17002.16631.09701.09701.80402.74352.92583.70712.9258
H62.17512.51833.08142.51731.09701.77832.39442.87982.63623.88793.1799
H72.17513.08142.51832.51731.09701.77832.39442.87983.17993.88792.6362
S82.72732.92212.92213.70281.80402.39442.39441.80402.41572.36062.4157
C94.13994.46504.46504.90912.74352.87982.87981.80401.08901.09001.0890
H104.36574.59034.92185.01072.92582.63623.17992.41571.08901.77951.7786
H114.98785.20325.20325.84753.70713.88793.88792.36061.09001.77951.7795
H124.36574.92184.59035.01072.92583.17992.63622.41571.08901.77861.7795

Calculated geometries for CH3SCH2CH3 (Ethane, (methylthio)-).


References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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.  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext