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NIST Standard Reference Database 101
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3CH2SH (ethanethiol)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.94789 0.18299 0.16284
0.95890 0.17661 0.16165
Rotational Constants from 1974Hay/Ima:2382
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
rSH 1.336 3 9 1976Nak/Kuw:3420
rCC 1.528 1 2 1976Nak/Kuw:3420
rCH 1.089 1 7 1976Nak/Kuw:3420
rCH 1.091 1 4
aHSC 96 2 3 9 1976Nak/Kuw:3420
aCCS 113.62 1 2 3 1976Nak/Kuw:3420
aHCH 106.58 7 2 8 1976Nak/Kuw:3420
aCCH 110.7 1 2 8 1976Nak/Kuw:3420
aCCH 111.3 1 2 7 1976Nak/Kuw:3420
aHCS 104.88 3 2 8
aHCS 109.27 3 2 7
aCCH 110.5 2 1 4
aCCH 110.62 2 1 5
aHCH 106.58 7 2 8
aHCH 109.33 4 1 5
aHCH 106.92 5 1 6
dCCSH 61.75 1 2 3 9
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
C1 1.7221 -0.3647 -0.0317
C2 0.5807 0.6476 0.0519
S3 -1.0672 -0.1053 -0.0414
H4 2.6864 0.1450 -0.0201
H5 1.6798 -1.0647 0.8038
H6 1.6428 -0.9555 -0.9453
H7 0.6503 1.2491 0.9572
H8 0.6193 1.3417 -0.7866
H9 -0.9460 -0.8446 1.0647

Atom - Atom Distances (Å)

  C1 C2 S3 H4 H5 H6 H7 H8 H9 C10 C11 S12 H13 H14 H15 H16 H17 H18
C11.52872.72421.09461.09211.09212.16312.16313.69303.41292.48880.67804.40713.53423.51433.00212.97981.3837
C21.52871.81992.15922.16892.16891.09021.09022.36242.53041.16340.92713.31152.96852.91961.65911.57901.8975
S32.72421.81993.70542.90922.90922.41272.41271.32180.72300.93302.09501.68991.36851.37471.75301.75252.3406
H41.09462.15923.70541.77911.77912.49642.49644.50734.41673.28981.61715.35364.57824.54303.63083.59122.2446
H51.09212.16892.90921.77911.76852.50803.07043.99533.52082.87271.40304.54493.29793.73813.19783.64670.7128
H61.09212.16892.90921.77911.76853.07042.50803.99533.50482.90451.34984.53713.70403.26033.68943.24292.0673
H72.16311.09022.41272.49642.50803.07041.77412.61303.05271.63481.74343.65623.33473.71381.31132.10532.1833
H82.16311.09022.41272.49643.07042.50801.77412.61303.03431.69021.70073.64643.73803.23082.26181.28122.9231
H93.69302.36241.32184.50733.99533.99532.61302.61301.28871.22103.01731.20272.14572.10651.50821.45483.4102
C103.41292.53040.72304.41673.52083.50483.05273.03431.28871.52792.80141.09081.09081.09092.17512.16752.9242
C112.48881.16340.93303.28982.87272.90451.63481.69021.22101.52791.81412.16602.16922.16621.08911.08922.3629
S120.67800.92712.09501.61711.40301.34981.74341.70073.01732.80141.81413.76203.03002.98062.40452.34381.3359
H134.40713.31151.68995.35364.54494.53713.65623.64641.20271.09082.16603.76201.77641.77662.51392.50853.9180
H143.53422.96851.36854.57823.29793.70403.33473.73802.14571.09082.16923.03001.77641.75292.53713.07322.6479
H153.51432.91961.37474.54303.73813.26033.71383.23082.10651.09092.16622.98061.77661.75293.07652.51993.2794
H163.00211.65911.75303.63083.19783.68941.31132.26181.50822.17511.08912.40452.51392.53713.07651.74652.6350
H172.97981.57901.75253.59123.64673.24292.10531.28121.45482.16751.08922.34382.50853.07322.51991.74653.2646
H181.38371.89752.34062.24460.71282.06732.18332.92313.41022.92422.36291.33593.91802.64793.27942.63503.2646

Calculated geometries for CH3CH2SH (ethanethiol).
References
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squib reference DOI
1974Hay/Ima:2382 M Hayashi, H Imaishi, K Kuwada "Microwave Spectrum, Structure and Dipole Moment of Ethanethiol. I. Trans Isomer" Bulletin of the Chemical Society of Japan 47(10), 2382-2388, 1974 10.1246/bcsj.47.2382
1976Nak/Kuw:3420 J Nakagawa, K Kuwada, M Hayashi "Microwave Spectrum, Structure, Dipole Moment and Internal Rotation of Ethanethiol. II. Gauche isomer" Bulletin of the Chemical Society of Japan 49(12), 3420-3432, 1976 10.1246/bcsj.49.3420
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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