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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP3=FULL/6-31G

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 3206 3206   146 Ag   3060 Ag
2 Ag 3168 3168   137 Ag   3031 Ag
3 Ag 1645 1645   68 Ag   1577 Ag
4 Ag 1521 1521   61 Ag   1460 Ag
5 Ag 1422 1422   46 Ag   1376 Ag
6 Ag 1231 1231   86 Ag   1145 Ag
7 Ag 1054 1054   29 Ag   1025 Ag
8 Ag 783 783   25 Ag   758 Ag
9 Ag 525 525   13 Ag   512 Ag
10 Au 843 843   -127 Au   970 Au
11 Au 791 791   -50 Au   841 Au
12 Au 489 489   -92 Au   581 Au
13 Au 181 181   -14 Au   195 Au
14 B1g 869 869   -74 B1g   943 B2g
15 B1g 694 694   -23 B1g   717 B2g
16 B1g 366 366   -20 B1g   386 B2g
17 B1u 3187 3187   122 B1u   3065 B2u
18 B1u 3164 3164   106 B1u   3058 B2u
19 B1u 1668 1668   73 B1u   1595 B2u
20 B1u 1451 1451   62 B1u   1389 B2u
21 B1u 1321 1321   56 B1u   1265 B2u
22 B1u 1179 1179   54 B1u   1125 B2u
23 B1u 821 821   68 B1u   753 B2u
24 B1u 371 371   12 B1u   359 B2u
25 B2g 876 876   -104 B2g   980 B3g
26 B2g 799 799   -77 B2g   876 B3g
27 B2g 435 435   -335 B2g   770 B3g
28 B2g 163i 163i   -624 B2g   461 B3g
29 B2u 3204 3204   114 B2u   3090 B3u
30 B2u 3166 3166   139 B2u   3027 B3u
31 B2u 1564 1564   58 B2u   1506 B3u
32 B2u 1399 1399   38 B2u   1361 B3u
33 B2u 1251 1251   42 B2u   1209 B3u
34 B2u 1183 1183   45 B2u   1138 B3u
35 B2u 1032 1032   24 B2u   1008 B3u
36 B2u 644 644   26 B2u   618 B3u
37 B3g 3187 3187   95 B3g   3092 B1g
38 B3g 3163 3163   103 B3g   3060 B1g
39 B3g 1703 1703   79 B3g   1624 B1g
40 B3g 1518 1518   80 B3g   1438 B1g
41 B3g 1300 1300   61 B3g   1239 B1g
42 B3g 1207 1207   49 B3g   1158 B1g
43 B3g 964 964   29 B3g   935 B1g
44 B3g 527 527   21 B3g   506 B1g
45 B3u 869 869   -89 B3u   958 B1u
46 B3u 740 740   -42 B3u   782 B1u
47 B3u 440 440   -36 B3u   476 B1u
48 B3u 163 163   -13 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.