Figure 4.

Simulated νW3 = (1540.2 ± 1.1) + (6.245 ± 0.853)(cos 3|χ^2,1|+1)^1,2 (Table 2, νW3_{calc scaled}; broken line trace and solid circles) and νWd3 = (1510.1 ± 1.1) + (6.041 ± 0.806)(cos 3|χ^2,1|+1)^1,2 (Table 2, νWd3_{calc scaled}; broken line trace and solid squares) as a function of the χ^2,1 torsional angles and where the errors associated with the intercept and coefficient values are fitting errors. Results of the simulations are very similar to the published data on the νW3 (solid line trace and open circles, from (2)) and the νWd3 (solid line trace and open squares, from (1)). All frequencies reported are calculated using DFT/B3LYP and 6-31g(d) with a scaling factor = 0.963 (20, 22).