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

Listing of experimental geometry data for C3H7SH (1-Propanethiol)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
     
Rotational Constants from
Calculated rotational constants for C3H7SH (1-Propanethiol).

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
rCC 1.536 4 7 1987Kuchitsu(II/15) !assumed, other end from S
rCH 1.094 1 4 1987Kuchitsu(II/15) !assumed, end C
rCC 1.529 7 10 1987Kuchitsu(II/15) by S
rCH 1.092 5 7 1987Kuchitsu(II/15) middle C
rCS 1.820 10 12 1987Kuchitsu(II/15)
rCH 1.090 8 10 1987Kuchitsu(II/15) C by S
rSH 1.336 11 12 1987Kuchitsu(II/15) !assumed
aHCH 108 1 4 2 1987Kuchitsu(II/15) !assumed, end C
aHCC 111 1 4 7 1987Kuchitsu(II/15) !assumed, from middle C to end C
aCCC 111.7 4 7 10 1987Kuchitsu(II/15) !assumed
aHCC 107.9 4 7 5 1987Kuchitsu(II/15) from end C to middle C
aHCC 110.6 5 7 10 1987Kuchitsu(II/15) from C with S to middle C
aHCH 108.1 5 7 6 1987Kuchitsu(II/15) middle C
aCCS 108.6 7 10 12 1987Kuchitsu(II/15)
aHCS 109.4 8 10 12 1987Kuchitsu(II/15) H in CCCS plane
aHCS 109.4 9 10 12 1987Kuchitsu(II/15) H out of CCCS plane
aHCC 110.2 7 10 9 1987Kuchitsu(II/15) H out of CCCS plane from C with S to middle C
aHCC 110.2 7 10 8 1987Kuchitsu(II/15) H in CCCS plane from C with S to middle C
aHCH 108.9 8 10 9 1987Kuchitsu(II/15) C with S
aHSC 96.2 10 12 11 1987Kuchitsu(II/15)
dCCSH 180 7 10 12 11 1987Kuchitsu(II/15)
picture of 1-Propanethiol

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
H-S 1
C-C 2
C-S 1

Atom x (Å) y (Å) z (Å)
H1 0.4116 -1.3820 -0.0000
H2 1.9413 -1.2690 0.8833
H3 1.9433 -1.2689 -0.8823
C4 1.4012 -0.9158 -0.0000
H5 1.8090 0.9911 0.8834
H6 1.8084 0.9893 -0.8846
C7 1.2881 0.6161 -0.0000
H8 -0.3765 1.6735 0.8875
H9 -0.3784 1.6748 -0.8862
C10 -0.1703 1.0752 -0.0000
H11 -2.4005 0.2698 -0.0000
S12 -1.2420 -0.3957 -0.0000

Atom - Atom Distances (Å)
  H1 H2 H3 C4 H5 H6 C7 H8 H9 C10 H11 S12
H11.77011.77131.09402.89222.89082.18193.27793.27932.52523.26131.9254
H21.77011.76561.09402.26402.87112.18193.74584.14473.27644.69043.4171
H31.77131.76561.09402.87112.26222.18194.14383.74913.27734.69193.4186
C41.09401.09401.09402.14082.13951.53603.26383.26552.53653.98232.6939
H52.89222.26402.87112.14081.76801.09202.28962.89552.16924.36133.4659
H62.89082.87112.26222.13951.76801.09202.89522.29182.16924.36063.4650
C72.18192.18192.18191.53601.09201.09202.16262.16421.52903.70482.7250
H83.27793.74584.14383.26382.28962.89522.16261.77371.09002.61812.4121
H93.27934.14473.74913.26552.89552.29182.16421.77371.09002.61692.4121
C102.52523.27643.27732.53652.16922.16921.52901.09001.09002.37121.8200
H113.26134.69044.69193.98234.36134.36063.70482.61812.61692.37121.3360
S121.92543.41713.41862.69393.46593.46502.72502.41212.41211.82001.3360

Calculated geometries for C3H7SH (1-Propanethiol).


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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