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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2=FULL/6-31+G**

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 3272 3073   13 Ag   3060 Ag
2 Ag 3241 3044   13 Ag   3031 Ag
3 Ag 1640 1540   -37 Ag   1577 Ag
4 Ag 1514 1422   -38 Ag   1460 Ag
5 Ag 1468 1379   3 Ag   1376 Ag
6 Ag 1203 1130   -15 Ag   1145 Ag
7 Ag 1064 1000   -25 Ag   1025 Ag
8 Ag 778 731   -27 Ag   758 Ag
9 Ag 521 490   -22 Ag   512 Ag
10 Au 865 812   -158 Au   970 Au
11 Au 801 753   -88 Au   841 Au
12 Au 205 192   -389 Au   581 Au
13 Au 237i 223i   -418 Au   195 Au
14 B1g 883 829   -114 B1g   943 B2g
15 B1g 701 658   -59 B1g   717 B2g
16 B1g 324 304   -82 B1g   386 B2g
17 B1u 3258 3060   -5 B1u   3065 B2u
18 B1u 3238 3041   -17 B1u   3058 B2u
19 B1u 1654 1553   -42 B1u   1595 B2u
20 B1u 1437 1350   -39 B1u   1389 B2u
21 B1u 1305 1226   -39 B1u   1265 B2u
22 B1u 1161 1090   -35 B1u   1125 B2u
23 B1u 812 763   10 B1u   753 B2u
24 B1u 360 338   -21 B1u   359 B2u
25 B2g 887 833   -147 B2g   980 B3g
26 B2g 814 765   -111 B2g   876 B3g
27 B2g 367 344   -426 B2g   770 B3g
28 B2g 863i 810i   -1271 B2g   461 B3g
29 B2u 3271 3072   -18 B2u   3090 B3u
30 B2u 3239 3042   15 B2u   3027 B3u
31 B2u 1580 1484   -22 B2u   1506 B3u
32 B2u 1495 1404   43 B2u   1361 B3u
33 B2u 1271 1193   -16 B2u   1209 B3u
34 B2u 1202 1129   -9 B2u   1138 B3u
35 B2u 1053 989   -19 B2u   1008 B3u
36 B2u 629 591   -27 B2u   618 B3u
37 B3g 3258 3060   -32 B3g   3092 B1g
38 B3g 3236 3039   -21 B3g   3060 B1g
39 B3g 1703 1599   -25 B3g   1624 B1g
40 B3g 1509 1417   -21 B3g   1438 B1g
41 B3g 1282 1204   -35 B3g   1239 B1g
42 B3g 1186 1114   -44 B3g   1158 B1g
43 B3g 943 885   -50 B3g   935 B1g
44 B3g 513 482   -24 B3g   506 B1g
45 B3u 885 831   -127 B3u   958 B1u
46 B3u 752 706   -76 B3u   782 B1u
47 B3u 394 370   -106 B3u   476 B1u
48 B3u 147 138   -38 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9392

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.