Structure Data of Free Polyatomic Molecules
408
MW
C 3H 6S
Methylthiirane
C1
CH3
rs
C(1)–C(2)
C(2)–C(3)
C(2)–S
C(3)–S a)
Å
1.5128(62)
1.479(11)
1.8124(61)
1.8176(52)
r0
C(1)–C(2)
C(2)–C(3)
C(2)–S
C(3)–Sa)
Å
1.5169(16)
1.4846(28)
1.8268(16)
1.8202(25)
θs
C(1)–C(2)–C(3) )
C(1)–C(2)–S
C(2)–C(3)–S a)
S–C(2)–C(3)
C(2)–S–C(3) a)
deg
119.96(55)
118.22(28)
65.78(97)
66.14(97)
48.08(95)
θ0
C(1)–C(2)–C(3) a)
C(1)–C(2)–S
C(2)–C(3)–S a)
S–C(2)–C(3)
C(2)–S–C(3) a)
C(1)–C(2)–C(3)–S b)
deg
119.84(70)
117.52(16)
66.21(39)
65.75(8)
48.04(47)
112.38(16)
Atom
C(1)
C(2)
C(3)
S
as [Å]
bs [Å]
1.8246
0.3773
0.5955 –0.1611
–0.2345 –1.1939
–1.0280 0.4372
cs [Å]
–0.1979
0.5008
–0.1559
–0.0387
Atom
H(1)
H(2)
H(3)
H(4)
H(5)
H(6)
a0 [Å]
–0.6776
0.0342
0.7586
1.5142
2.4701
2.3763
c0 [Å]
0.4408
–1.1742
1.5565
–0.9633
0.5234
–0.6748
b0 [Å]
–1.9623
–1.4839
–0.3327
1.0999
0.8828
–0.4313
a
S
The barrier V3 hindering the internal rotation of the methyl group was determined to be
13.49(11) kJ mol–1.
a
) Dependent parameters.
) Dihedral angle.
b
Lorenzo, F.J., López, J.C., Alonso, J.L., Dreizler, H.: J. Chem. Soc., Faraday Trans. 93 (1997)
1863.
Landolt-Börnstein
New Series II/28C