Structure Data of Free Polyatomic Molecules
503
MW
C4H3NO2
r0
Rcm
C≡O
Atom
N(1)
O(2)
C(3)
C(4)
C(5)
H(3)
H(4)
H(5)
13 d
C)
16 d
O)
Isoxazole – carbon monoxide (1/1)
(weakly bound complex)
Å a)
4.528(5)
1.118(2)
a0 [Å]
–0.2115
–1.3713
–2.4426
–2.0540
–0.6312
–3.4015
–2.6681
0.0993
2.8510
3.4619
θ0
b
α )
β c)
Cs
(effective symmetry class)
(large-amplitude motion)
N
deg a)
2.7(5)
115.5(5)
O . CO
b0 [Å]
0.3372
1.1173
0.3089
–0.9874
–0.8984
0.7910
–1.8660
–1.6887
–0.5470
0.3894
The complex is planar, with CO lying approximately radially
away from nitrogen in the isoxazole ring.
a
) Uncertainties were not estimated in the original paper.
) Angle between Rcm and the a' axis.
c
) Angle between Rcm and the molecular axis of the carbon
monoxide molecule.
d
) Carbon and oxygen atoms of the 13C16O molecule.
b
The principal inertial axis system of the
complex is denoted by a and b, and that
of isoxazole by a' and b'.
McGlone, S., Bauder, A.: J. Chem. Phys. 109 (1998) 5383.
Landolt-Börnstein
New Series II/28C