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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

B2PLYP=FULL/6-311G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Ag 3214 3214   154 Ag   3060 Ag
2 Ag 3188 3188   157 Ag   3031 Ag
3 Ag 1624 1624   47 Ag   1577 Ag
4 Ag 1504 1504   44 Ag   1460 Ag
5 Ag 1419 1419   43 Ag   1376 Ag
6 Ag 1196 1196   51 Ag   1145 Ag
7 Ag 1053 1053   28 Ag   1025 Ag
8 Ag 775 775   17 Ag   758 Ag
9 Ag 521 521   9 Ag   512 Ag
10 Au 920 920   -50 Au   970 Au
11 Au 826 826   -15 Au   841 Au
12 Au 586 586   5 Au   581 Au
13 Au 184 184   -11 Au   195 Au
14 B1g 912 912   -31 B1g   943 B2g
15 B1g 716 716   -1 B1g   717 B2g
16 B1g 386 386   -0 B1g   386 B2g
17 B1u 3201 3201   136 B1u   3065 B2u
18 B1u 3182 3182   124 B1u   3058 B2u
19 B1u 1648 1648   53 B1u   1595 B2u
20 B1u 1428 1428   39 B1u   1389 B2u
21 B1u 1297 1297   32 B1u   1265 B2u
22 B1u 1156 1156   31 B1u   1125 B2u
23 B1u 810 810   57 B1u   753 B2u
24 B1u 364 364   5 B1u   359 B2u
25 B2g 936 936   -44 B2g   980 B3g
26 B2g 846 846   -30 B2g   876 B3g
27 B2g 613 613   -157 B2g   770 B3g
28 B2g 462 462   1 B2g   461 B3g
29 B2u 3213 3213   123 B2u   3090 B3u
30 B2u 3184 3184   157 B2u   3027 B3u
31 B2u 1562 1562   56 B2u   1506 B3u
32 B2u 1414 1414   53 B2u   1361 B3u
33 B2u 1245 1245   36 B2u   1209 B3u
34 B2u 1182 1182   44 B2u   1138 B3u
35 B2u 1041 1041   33 B2u   1008 B3u
36 B2u 635 635   17 B2u   618 B3u
37 B3g 3200 3200   108 B3g   3092 B1g
38 B3g 3180 3180   120 B3g   3060 B1g
39 B3g 1685 1685   61 B3g   1624 B1g
40 B3g 1501 1501   63 B3g   1438 B1g
41 B3g 1277 1277   38 B3g   1239 B1g
42 B3g 1178 1178   20 B3g   1158 B1g
43 B3g 951 951   16 B3g   935 B1g
44 B3g 517 517   11 B3g   506 B1g
45 B3u 921 921   -37 B3u   958 B1u
46 B3u 782 782   0 B3u   782 B1u
47 B3u 474 474   -2 B3u   476 B1u
48 B3u 170 170   -6 B3u   176 B1u
The calculated vibrational frequencies were scaled by 1

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.