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Release 22May 2022
NIST Standard Reference Database 101
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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
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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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