Table 1: Comparison between available far-IR gas-phase laboratory measurements (Zhang et al. 1996; Pirali et al. 2006; Pirali 2004, first column), our DFT results, both unscaled (second column) and scaled with an empirical factor of $\sim $0.958 (third column) and the previously published DFT results (Langhoff 1996; Martin et al. 1996, last column).

Band positions (cm-1)

Experimental		 Unscaled DFT Scaled DFT Previous DFT

Naphthalene (C10H8)

167.0a, 166c		 178.2 170.8 171.8d, 171e
360.6a, 359c 376.3 360.5 357.7d, 359e

Anthracene (C14H10)

87c		 94.7 90.7 91.0d, 90e
227c 239.0 228.9 232.3d, 232e

Phenanthrene (C14H10)

97c		 104.3 99.9 99e
221c 235.8 225.9 226.8d, 226e

Pyrene (C16H10)

95.0a, 95c		 102.7 98.4 98.6d
214.2a, 207c 218.4 209.2 210.0d
350.0a, 348c 368.6 353.1 353.5d

Chrysene (C18H12)

173c		 192.8 184.7 -
231.5a, 233c 242.7 232.5 233.0d

Perylene (C20H12)

-		 98.9 94.8 98.6d
- 182.7 175.0 175.9d
464.9b 479.7 459.6 462.0d
a Gas-phase emission measurements (Zhang et al. 1996);
b Gas-phase emission measurements (Pirali 2004);
c Gas-phase emission measurements (Pirali et al. 2006);
d B3LYP/431G calculation (Langhoff 1996);
e B3LYP/cc-pVDZ calculation (Martin et al. 1996).

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