Structure Data of Free Polyatomic Molecules
568
MW
C 4H 8S
trans-2,3-Dimethylthiirane
C2 (see comment)
H3C
CH3
S
r0
C(2)–C(3)
C(2)–S
C(1)–C(2)
C(2)–H
C(1)–H
Å
1.487(9)
1.830(3)
1.509(6)
1.078 a)
1.09 a)
rs
C(2)–C(3)
C(2)–S
C(1)–C(2)
Å
1.467(2)
1.822(2)
1.514(3)
Atom
C(2)
C(3)
C(1)
C(1')
S
as [Å]
–0.5918
0.5918
–1.9410
1.9410
0.0
bs [Å]
–0.4443
–0.4443
–0.8765
–0.8765
1.2233
θ0
deg
120.93(13)
118.02(32) b)
66.02(13) b)
47.96(25) b)
117.80 a)
114.72 a)
109.4 a)
109.44(20)
141.12(40) b)
106.50 a)
0.0 a)
θs
deg
120.70(30)
117.83(17)
66.26(10)
47.49(7)
109.39(17)
141.23(19)
C(1)–C(2)–C(3)
C(1)–C(2)–S
S–C(2)–C(3)
C(2)–S–C(3)
C(3)–C(2)–H
S–C(2)–H
C(2)–C(1)–H
C(1)–C(2)–C(3)–S c)
C(1)–C(2)–C(3)–C(1') c)
S–C(3)–C(2)–H c)
C(3)–C(2)–C(1)–H c)
C(1)–C(2)–C(3)
C(1)–C(2)–S
S–C(2)–C(3)
C(2)–S–C(3)
C(1)–C(2)–C(3)–S c)
C(1)–C(2)–C(3)–C(1') c)
cs [Å]
–0.4336
0.4336
0.1007
–0.1007
0.0
G18 symmetry group applies when the internal
rotation of two CH3 groups is taken into account.
Local C3v symmetry was assumed for CH3 group.
The internal-rotation potential parameters are
V3 = 13.1678(21) and V12' = –1.6678(25) kJ mol–1.
a
) Assumed.
) Dependent parameter.
c
) Dihedral angle.
b
Hartwig, H., Dreizler, H.: Z. Naturforsch. A 51 (1996) 1099.
Landolt-Börnstein
New Series II/28C