Structure Data of Free Polyatomic Molecules
52
CF4O2S
ED, ab initio and DFT
calculations
ra
S–C
S=O
S–F
C–F (mean)
Trifluoromethanesulfonyl fluoride
Å a)
1.835(5)
1.410(3)
1.543(3)
1.325(2)
θa
C–S–F
C–S=O
O=S=O
F–C–F
τ b)
deg a)
95.4(7)
108.5(6)
124.1(10)
109.8(3)
180 c)
Cs assumed
F
F
O O
S
F
F
Local C3v symmetry was assumed for the CF3 group.
The nozzle was at room temperature.
a
) Three times the estimated standard errors.
) Torsional angle F–S–C–F(1).
c
) Assumed.
b
Haist, R., Trautner, F., Mohtasham, J., Winter, R., Gard, G.L., Oberhammer, H.: J. Mol. Struct.
550-551 (2000) 59.
Landolt-Börnstein
New Series II/28B