Structure Data of Free Polyatomic Molecules
474
C4Cl4N2
ED, ab initio
calculations
2,4,5,6-Tetrachloropyrimidine
C2v assumed
Cl
Cl
rα
r b)
C–Cl (average)
C–C c)
N(1)–C(2) c)
N(1)–C(6) c)
C(2)–Cl c)
C(4)–Cl c)
C(5)–Cl c)
Å a)
1.342(1)
1.709(1)
1.393(2)
1.318(2)
1.316(2)
1.716(1)
1.711(1)
1.702(1)
θα
N–C–N
C–N–C
N–C–Cl
N–C–C c)
C–C–C c)
deg a)
127.1(4)
116.2(3)
116.2(2)
122.8(1)
114.9(2)
Differences between similar parameters were
restrained to the values from MP2/6-311G**
calculations.
The nozzle temperature was ca. 470 K.
a
) Estimated standard errors.
) Average ring bond distance.
c
) Dependent parameter.
b
Navarro, A., Fernández-Gómez, M., Fernández-Liencres, M.P., Morrison, C.A.,
Rankin, D.W.H., Robertson, H.E.: Phys. Chem. Chem. Phys. 1 (1999) 3453.
Landolt-Börnstein
New Series II/28C
Cl
N
N
Cl