Structure Data of Free Polyatomic Molecules
163
MW
CO2S3
r0
Rcm
Atom
S(1)
O(2)
O(3)
cm1 b)
C(5)
S(6)
S(4)
Carbon disulfide – sulfur dioxide (1/1)
Cs
(weakly bound complex)
(effective symmetry class)
(large-amplitude motion)
CS2 · SO2
Å
Å
deg
deg
θ0
I
II
I
II
3.4287(1) 3.4287(2)
θ a)
92.7(1)
87.0(2)
102.5(7) 104.1(9)
ϕ a)
a0 [Å]
I
1.9531
1.7668
1.7668
1.8599
–1.5665
–1.6976
–1.4353
a0 [Å]
II
1.9416
1.7796
1.7796
1.8606
–1.5670
–1.4467
–1.6874
b0 [Å]
I
–0.2880
0.4256
0.4256
0.0689
–0.0580
1.4884
–1.6045
b0 [Å]
II
–0.4057
0.3138
0.3138
–0.0458
0.0386
1.5859
–1.5087
c0 [Å]
II
0.0
1.2226
–1.2226
0.0
0.0
0.0
0.0
The observed rotational constants are consistent with the SO2 straddling
the CS2 molecule and Cs symmetry for the complex. Two structures I
and II were found that are consistent with this symmetry which differ
in the relative tilt of the CS2 and SO2. In both structures, the C2 axis of
the SO2 is aligned close to parallel to the CS2 molecular axis with the
oxygen end of the SO2 tipped closer to the CS2 molecule. In one
structure the deviation from parallel is 9.8(8)°, while in the other it is
17.7(11)°.
a
) See figure for the definition.
) Center of mass of the SO2.
b
Peebles, S.A., Sun, L.H., Kuczkowski, R.L.: J. Chem. Phys. 110 (1999) 6804.
Landolt-Börnstein
New Series II/28B