Structure Data of Free Polyatomic Molecules
464
C3H12Si3
ED, ab initio and DFT
calculations
ra
Si–C
Si–H b)
C–H b)
Å a)
1.872(1)
1.509(8)
1.102(9)
1,3,5-Trisilacyclohexane
C3v assumed
SiH2
θa
Si–C–Si
C–Si–C
H–Si–H
H–C–H
τ d)
deg a)
113.0(4)
110.7(14)
107.4 c)
106.5 c)
53.7(4)
H 2Si
SiH 2
The nozzle was at room temperature.
a
) Three times the estimated standard errors.
) Axial and equatorial bond lengths were assumed to be equal according to prediction of
quantum chemical calculations.
c
) Assumed at the value from B3LYP/6-31G* calculations.
d
) Torsional angle C–Si–C–Si.
b
Arnason, I., Oberhammer, H.: J. Mol. Struct. 598 (2001) 245.
Landolt-Börnstein
New Series II/28C