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Compare vibrational frequencies in CCCBDB for C10H8 (naphthalene)

MP2/6-31G**

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 3275 3067   7 Ag   3060 Ag
2 Ag 3245 3039   8 Ag   3031 Ag
3 Ag 1647 1543   -34 Ag   1577 Ag
4 Ag 1520 1423   -37 Ag   1460 Ag
5 Ag 1471 1377   1 Ag   1376 Ag
6 Ag 1206 1130   -15 Ag   1145 Ag
7 Ag 1069 1001   -24 Ag   1025 Ag
8 Ag 781 732   -26 Ag   758 Ag
9 Ag 522 489   -23 Ag   512 Ag
10 Au 880 824   -146 Au   970 Au
11 Au 818 766   -75 Au   841 Au
12 Au 461 432   -149 Au   581 Au
13 Au 180 169   -26 Au   195 Au
14 B1g 889 832   -111 B1g   943 B2g
15 B1g 712 667   -50 B1g   717 B2g
16 B1g 365 341   -45 B1g   386 B2g
17 B1u 3262 3054   -11 B1u   3065 B2u
18 B1u 3241 3035   -23 B1u   3058 B2u
19 B1u 1664 1558   -37 B1u   1595 B2u
20 B1u 1441 1350   -39 B1u   1389 B2u
21 B1u 1308 1225   -40 B1u   1265 B2u
22 B1u 1165 1091   -34 B1u   1125 B2u
23 B1u 814 762   9 B1u   753 B2u
24 B1u 361 338   -21 B1u   359 B2u
25 B2g 911 853   -127 B2g   980 B3g
26 B2g 827 775   -101 B2g   876 B3g
27 B2g 433 406   -364 B2g   770 B3g
28 B2g 237i 222i   -683 B2g   461 B3g
29 B2u 3274 3066   -24 B2u   3090 B3u
30 B2u 3243 3037   10 B2u   3027 B3u
31 B2u 1587 1486   -20 B2u   1506 B3u
32 B2u 1495 1401   40 B2u   1361 B3u
33 B2u 1275 1194   -15 B2u   1209 B3u
34 B2u 1205 1129   -9 B2u   1138 B3u
35 B2u 1058 990   -18 B2u   1008 B3u
36 B2u 630 590   -28 B2u   618 B3u
37 B3g 3261 3054   -38 B3g   3092 B1g
38 B3g 3240 3034   -26 B3g   3060 B1g
39 B3g 1711 1603   -21 B3g   1624 B1g
40 B3g 1516 1420   -18 B3g   1438 B1g
41 B3g 1283 1202   -37 B3g   1239 B1g
42 B3g 1191 1115   -43 B3g   1158 B1g
43 B3g 943 883   -52 B3g   935 B1g
44 B3g 514 481   -25 B3g   506 B1g
45 B3u 890 834   -124 B3u   958 B1u
46 B3u 764 716   -66 B3u   782 B1u
47 B3u 442 414   -62 B3u   476 B1u
48 B3u 166 155   -21 B3u   176 B1u
The calculated vibrational frequencies were scaled by 0.9365

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.