Structure Data of Free Polyatomic Molecules
493
C4H2Cl2N2
ED, ab initio
calculations
ra
N(1)–C(2)
C(4)–N(3)
C(4)–C(5)
C(2)–H
C(5)–H
C(4)–Cl
4,6-Dichloropyrimidine
C2v assumed
Cl
a
Å )
1.344(2)
1.333(3)
1.385(6)
1.104(11)
1.103(11)
1.734(2)
θ
0
α
N–C–N
C–N–C
N–C–Cl
N–C–C b)
C–C–C b)
N
a
deg )
127.8(5)
114.6(4)
117.1(4)
123.8(3)
115.4(7)
Cl
N
The structural parameters were determined by supplementing
experimental data with restraints based on the results of
MP2/6-311G** calculations.
The nozzle was at 400 K.
a
) Estimated standard errors.
) Dependent parameter.
b
Morrison, C.A., Smart, B.A., Parsons, S., Brown, E.M., Rankin, D.W.H., Robertson, H.E.,
Miller, J.: J. Chem. Soc., Perkin Trans. 2 (1997) 857.
Landolt-Börnstein
New Series II/28C