S. No. Observed Frequency(cm-1) Calculated frequency (cm-1) [scaled] Vibrational assignments Species HF 3-21G (d,p) CAM-B3LYP 3-21G (d,p) B3LYP 3-21G (d,p) B3PW91 3-21G (d,p) FT-IR FT-Raman 1 600s - 690 610 608 606 (In-O)υ  Asym B2 2 580m 580s 610 585 592 593 (In-O)υ Asym B2 3 490s - 520 498 496 498 (In-O)υ Sym A1 4 390m 390w 394 400 395 402 (In-O)υ Sym A1 5 6 300m 300m 318 314 312 314 (In-O) δ A1 6 260m 260w 267 268 258 271 (In-O-In) δ A1 7 210m - 224 225 120 110 (In-O-In) δ A1 8 200w 200w 90 78 90 88 (In-O-In) γ A2 9 110w - 60 50 78 78 (In-O) γ B1   Unscaled values             1     1062 897 844 857     2     745 827 793 807     3     725 802 762 775     4     253 424 430 435     5     149 126 128 127     6     128 97 102 100     7     74 96 82 87     8     74 71 70 70     9     47 60 68 65

vs; very strong, s; strong, m; medium, w; weak, vw; very weak. υ; stretching, δ; in plane bending: γ; out of plane bending:

Table 2: Observed and calculated vibrational frequencies at HF & DFT (CAM-B3LYP/B3LYP/ B3PW91) with 3-21G (d,p) basis set of In2O3