Structure Data of Free Polyatomic Molecules
540
C4H6OS
MW, ab initio
calculations
Thiolan-3-one
Tetrahydrothiophen-3-one
Dihydro-3(2H)-thiophenone
r0
S(1)–C(2)
C(2)–C(3)
C(3)–C(4)
C(4)–C(5)
C(2)–H
C(3)=O
C(4)–H
C(5)–H
Atom
S(1)
C(2)
C(3)
C(4)
C(5)
O
Å
1.799(5)
1.566(17)
1.487(15)
1.526(5)
1.096 a)
1.183(7)
1.097 a)
1.095 a)
a0 [Å]
–1.500
0.102
1.160
0.533
–0.903
2.351
b0 [Å]
–0.438
–1.165
–0.044
1.297
1.223
–0.318
θ0
S(1)–C(2)–C(3)
S(1)–C(2)–H(+)
S(1)–C(2)–H(–)
C(2)–C(3)–C(4)
C(2)–C(3)=O
C(3)–C(4)–C(5)
C(3)–C(4)–H(+)
C(3)–C(4)–H(–)
C(4)–C(5)–S(1)
C(4)–C(5)–H(+)
C(4)–C(5)–H(–)
S(1)–C(2)–C(3)=O b)
S(1)–C(2)–C(3)–C(4) b)
C(2)–C(3)–C(4)–C(5) b)
C(3)–C(4)–C(5)–S(1) b)
C(4)–C(5)–S(1)–C(2) b)
C(5)–S(1)–C(2)–C(3) b)
C(2)–C(3)–C(4)–H(+) b)
C(2)–C(3)–C(4)–H(–) b)
C(3)–C(4)–C(5)–H(+) b)
C(3)–C(4)–C(5)–H(–) b)
C(5)–S(1)–C(2)–H(+) b)
C(5)–S(1)–C(2)–H(–) b)
C1
O
deg
106.0(7)
111.1 a)
112.0 a)
112.2(9)
119.0(16)
108.7(4)
107.1 a)
109.8 a)
105.4(2)
113.0 a)
111.2 a)
–172.0(50)
14.0(50)
14.0(50)
–35.5(50)
38.4(20)
–29.9(50)
–104.1(50)
138.5(50)
–157.3(50)
80.4(50)
–146.7(20)
92.2(20)
c0 [Å]
–0.147
0.228
–0.049
–0.191
0.321
–0.013
Analyses of the moments of inertia describe
an envelope ring conformation with C(5)
puckered out of the plane established by the remaining heavy atoms.
a
) Assumed at the values from ab initio calculations.
) Dihedral angle.
b
Torok, C.R., Lavrich, R.J., Tubergen, M.J.: J. Mol. Struct. 612 (2002) 223.
Landolt-Börnstein
New Series II/28C
S