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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP4/6-31G*

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 3196 3052   -8 Ag   3060 Ag
2 Ag 3166 3023   -8 Ag   3031 Ag
3 Ag 1628 1555   -22 Ag   1577 Ag
4 Ag 1503 1435   -25 Ag   1460 Ag
5 Ag 1435 1370   -6 Ag   1376 Ag
6 Ag 1201 1147   2 Ag   1145 Ag
7 Ag 1055 1007   -18 Ag   1025 Ag
8 Ag 773 738   -20 Ag   758 Ag
9 Ag 516 493   -19 Ag   512 Ag
10 Au 853 814   -156 Au   970 Au
11 Au 800 764   -77 Au   841 Au
12 Au 492 470   -111 Au   581 Au
13 Au 179 171   -24 Au   195 Au
14 B1g 867 828   -115 B1g   943 B2g
15 B1g 702 670   -47 B1g   717 B2g
16 B1g 367 350   -36 B1g   386 B2g
17 B1u 3182 3038   -27 B1u   3065 B2u
18 B1u 3161 3019   -39 B1u   3058 B2u
19 B1u 1647 1572   -23 B1u   1595 B2u
20 B1u 1423 1359   -30 B1u   1389 B2u
21 B1u 1297 1238   -27 B1u   1265 B2u
22 B1u 1154 1102   -23 B1u   1125 B2u
23 B1u 804 767   14 B1u   753 B2u
24 B1u 357 341   -18 B1u   359 B2u
25 B2g 883 843   -137 B2g   980 B3g
26 B2g 810 774   -102 B2g   876 B3g
27 B2g 437 418   -352 B2g   770 B3g
28 B2g 260 248   -213 B2g   461 B3g
29 B2u 3195 3051   -39 B2u   3090 B3u
30 B2u 3163 3020   -7 B2u   3027 B3u
31 B2u 1564 1493   -13 B2u   1506 B3u
32 B2u 1420 1356   -5 B2u   1361 B3u
33 B2u 1246 1189   -20 B2u   1209 B3u
34 B2u 1191 1137   -1 B2u   1138 B3u
35 B2u 1041 994   -14 B2u   1008 B3u
36 B2u 625 597   -21 B2u   618 B3u
37 B3g 3182 3038   -54 B3g   3092 B1g
38 B3g 3160 3017   -43 B3g   3060 B1g
39 B3g 1690 1614   -10 B3g   1624 B1g
40 B3g 1497 1430   -8 B3g   1438 B1g
41 B3g 1269 1212   -27 B3g   1239 B1g
42 B3g 1181 1128   -30 B3g   1158 B1g
43 B3g 937 895   -40 B3g   935 B1g
44 B3g 511 488   -18 B3g   506 B1g
45 B3u 870 830   -128 B3u   958 B1u
46 B3u 756 721   -61 B3u   782 B1u
47 B3u 448 428   -48 B3u   476 B1u
48 B3u 164 157   -19 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9548

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.