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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2=FULL/3-21G*

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 3212 3045   -15 Ag   3060 Ag
2 Ag 3173 3008   -23 Ag   3031 Ag
3 Ag 1570 1489   -88 Ag   1577 Ag
4 Ag 1512 1434   -26 Ag   1460 Ag
5 Ag 1369 1298   -78 Ag   1376 Ag
6 Ag 1235 1171   26 Ag   1145 Ag
7 Ag 1031 978   -47 Ag   1025 Ag
8 Ag 762 723   -35 Ag   758 Ag
9 Ag 527 499   -13 Ag   512 Ag
10 Au 902 855   -115 Au   970 Au
11 Au 814 772   -69 Au   841 Au
12 Au 592 561   -20 Au   581 Au
13 Au 184 175   -20 Au   195 Au
14 B1g 902 855   -88 B1g   943 B2g
15 B1g 706 669   -48 B1g   717 B2g
16 B1g 381 361   -25 B1g   386 B2g
17 B1u 3195 3029   -36 B1u   3065 B2u
18 B1u 3170 3005   -53 B1u   3058 B2u
19 B1u 1608 1525   -70 B1u   1595 B2u
20 B1u 1453 1377   -12 B1u   1389 B2u
21 B1u 1315 1247   -18 B1u   1265 B2u
22 B1u 1172 1111   -14 B1u   1125 B2u
23 B1u 824 781   28 B1u   753 B2u
24 B1u 372 353   -6 B1u   359 B2u
25 B2g 921 874   -106 B2g   980 B3g
26 B2g 824 781   -95 B2g   876 B3g
27 B2g 558 529   -241 B2g   770 B3g
28 B2g 442 419   -42 B2g   461 B3g
29 B2u 3211 3044   -46 B2u   3090 B3u
30 B2u 3170 3006   -21 B2u   3027 B3u
31 B2u 1534 1454   -52 B2u   1506 B3u
32 B2u 1394 1321   -40 B2u   1361 B3u
33 B2u 1251 1186   -23 B2u   1209 B3u
34 B2u 1209 1146   8 B2u   1138 B3u
35 B2u 1018 965   -43 B2u   1008 B3u
36 B2u 654 620   2 B2u   618 B3u
37 B3g 3194 3028   -64 B3g   3092 B1g
38 B3g 3168 3003   -57 B3g   3060 B1g
39 B3g 1634 1549   -75 B3g   1624 B1g
40 B3g 1501 1423   -15 B3g   1438 B1g
41 B3g 1300 1232   -7 B3g   1239 B1g
42 B3g 1199 1136   -22 B3g   1158 B1g
43 B3g 971 921   -14 B3g   935 B1g
44 B3g 532 505   -1 B3g   506 B1g
45 B3u 904 857   -101 B3u   958 B1u
46 B3u 765 725   -57 B3u   782 B1u
47 B3u 459 435   -41 B3u   476 B1u
48 B3u 163 155   -21 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.948

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.