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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

QCISD/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 3169 3071   11 Ag   3060 Ag
2 Ag 3134 3037   6 Ag   3031 Ag
3 Ag 1589 1540   -37 Ag   1577 Ag
4 Ag 1507 1461   1 Ag   1460 Ag
5 Ag 1348 1306   -70 Ag   1376 Ag
6 Ag 1230 1192   47 Ag   1145 Ag
7 Ag 1022 991   -34 Ag   1025 Ag
8 Ag 768 744   -14 Ag   758 Ag
9 Ag 522 506   -6 Ag   512 Ag
10 Au 924 896   -74 Au   970 Au
11 Au 822 796   -45 Au   841 Au
12 Au 601 582   1 Au   581 Au
13 Au 184 178   -17 Au   195 Au
14 B1g 923 895   -48 B1g   943 B2g
15 B1g 711 690   -27 B1g   717 B2g
16 B1g 381 369   -17 B1g   386 B2g
17 B1u 3152 3055   -10 B1u   3065 B2u
18 B1u 3129 3033   -25 B1u   3058 B2u
19 B1u 1626 1576   -19 B1u   1595 B2u
20 B1u 1445 1400   11 B1u   1389 B2u
21 B1u 1307 1266   1 B1u   1265 B2u
22 B1u 1169 1133   8 B1u   1125 B2u
23 B1u 817 792   39 B1u   753 B2u
24 B1u 370 359   -0 B1u   359 B2u
25 B2g 937 908   -72 B2g   980 B3g
26 B2g 835 809   -67 B2g   876 B3g
27 B2g 634 614   -156 B2g   770 B3g
28 B2g 452 439   -22 B2g   461 B3g
29 B2u 3168 3070   -20 B2u   3090 B3u
30 B2u 3130 3034   7 B2u   3027 B3u
31 B2u 1528 1481   -25 B2u   1506 B3u
32 B2u 1362 1320   -41 B2u   1361 B3u
33 B2u 1240 1202   -7 B2u   1209 B3u
34 B2u 1130 1095   -43 B2u   1138 B3u
35 B2u 991 961   -47 B2u   1008 B3u
36 B2u 649 629   11 B2u   618 B3u
37 B3g 3151 3054   -38 B3g   3092 B1g
38 B3g 3127 3031   -29 B3g   3060 B1g
39 B3g 1647 1597   -27 B3g   1624 B1g
40 B3g 1496 1450   12 B3g   1438 B1g
41 B3g 1292 1252   13 B3g   1239 B1g
42 B3g 1197 1160   2 B3g   1158 B1g
43 B3g 969 939   4 B3g   935 B1g
44 B3g 532 516   10 B3g   506 B1g
45 B3u 928 900   -58 B3u   958 B1u
46 B3u 774 750   -32 B3u   782 B1u
47 B3u 466 451   -25 B3u   476 B1u
48 B3u 164 159   -17 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9692

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.