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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

CCD/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 3172 3043   -17 Ag   3060 Ag
2 Ag 3136 3009   -22 Ag   3031 Ag
3 Ag 1632 1566   -11 Ag   1577 Ag
4 Ag 1509 1448   -12 Ag   1460 Ag
5 Ag 1411 1354   -22 Ag   1376 Ag
6 Ag 1222 1173   28 Ag   1145 Ag
7 Ag 1047 1005   -20 Ag   1025 Ag
8 Ag 778 747   -11 Ag   758 Ag
9 Ag 521 500   -12 Ag   512 Ag
10 Au 847 813   -157 Au   970 Au
11 Au 790 758   -83 Au   841 Au
12 Au 507 487   -94 Au   581 Au
13 Au 180 172   -23 Au   195 Au
14 B1g 871 836   -107 B1g   943 B2g
15 B1g 692 664   -53 B1g   717 B2g
16 B1g 365 350   -36 B1g   386 B2g
17 B1u 3154 3026   -39 B1u   3065 B2u
18 B1u 3131 3004   -54 B1u   3058 B2u
19 B1u 1655 1588   -7 B1u   1595 B2u
20 B1u 1441 1382   -7 B1u   1389 B2u
21 B1u 1313 1260   -5 B1u   1265 B2u
22 B1u 1172 1124   -1 B1u   1125 B2u
23 B1u 818 785   32 B1u   753 B2u
24 B1u 370 355   -4 B1u   359 B2u
25 B2g 878 842   -138 B2g   980 B3g
26 B2g 798 766   -110 B2g   876 B3g
27 B2g 440 422   -348 B2g   770 B3g
28 B2g 160 154   -307 B2g   461 B3g
29 B2u 3171 3042   -48 B2u   3090 B3u
30 B2u 3132 3006   -21 B2u   3027 B3u
31 B2u 1554 1491   -15 B2u   1506 B3u
32 B2u 1385 1329   -32 B2u   1361 B3u
33 B2u 1241 1191   -18 B2u   1209 B3u
34 B2u 1169 1121   -17 B2u   1138 B3u
35 B2u 1024 982   -26 B2u   1008 B3u
36 B2u 641 615   -3 B2u   618 B3u
37 B3g 3153 3026   -66 B3g   3092 B1g
38 B3g 3129 3003   -57 B3g   3060 B1g
39 B3g 1692 1624   -0 B3g   1624 B1g
40 B3g 1507 1446   8 B3g   1438 B1g
41 B3g 1292 1240   1 B3g   1239 B1g
42 B3g 1198 1150   -8 B3g   1158 B1g
43 B3g 961 922   -13 B3g   935 B1g
44 B3g 525 504   -2 B3g   506 B1g
45 B3u 871 836   -122 B3u   958 B1u
46 B3u 740 710   -72 B3u   782 B1u
47 B3u 442 424   -52 B3u   476 B1u
48 B3u 161 155   -21 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9595

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.