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Compare vibrational frequencies in CCCBDB for C13H10 (Fluorene)

MP2=FULL/6-311G*

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 A1 3226 3056   -20 A1   3076 estimate
2 A1 3214 3044   -10 A1   3054  
3 A1 3202 3033   1 A1   3031  
4 A1 3195 3026   3 A1   3024  
5 A1 3072 2909   -1 A1   2910  
6 A1 1666 1577   -9 A1   1586 estimate
7 A1 1631 1544   -39 A1   1583 estimate
8 A1 1530 1449   -27 A1   1476 estimate
9 A1 1500 1421   -29 A1   1450 estimate
10 A1 1477 1399   -21 A1   1420  
11 A1 1457 1380   40 A1   1340 estimate
12 A1 1341 1270   -20 A1   1290 estimate
13 A1 1279 1212   -20 A1   1231  
14 A1 1222 1157   -29 A1   1186 estimate
15 A1 1192 1129   -37 A1   1166 estimate
16 A1 1123 1064   -29 A1   1093  
17 A1 1051 995   -32 A1   1027 estimate
18 A1 857 812   -32 A1   844 estimate
19 A1 754 714   -26 A1   740 estimate
20 A1 639 605   -22 A1   627  
21 A1 421 399   -12 A1   411 estimate
22 A1 215 203   -13 A1   216 estimate
23 A2 1158 1096   -38 A2   1134 estimate
24 A2 841 796   -181 A2   977 estimate
25 A2 829 785   -159 A2   944 estimate
26 A2 798 756   -112 A2   868 estimate
27 A2 705 667   -115 A2   782 estimate
28 A2 498 472           
29 A2 366 347   -219 A2   566 estimate
30 A2 271 256   -174 A2   430 estimate
31 A2 246 233   -37 A2   270 estimate
32 A2 128 121   -8 A2   129 estimate
33 B1 3119 2954           
34 B1 920 871           
35 B1 847 802           
36 B1 832 788           
37 B1 812 769           
38 B1 716 678   -49 A2   727 estimate
39 B1 430 407           
40 B1 387 367           
41 B1 345 327           
42 B1 215 204           
43 B1 88 83           
44 B2 3226 3055           
45 B2 3213 3043           
46 B2 3200 3031           
47 B2 3195 3026           
48 B2 1658 1570           
49 B2 1633 1547           
50 B2 1517 1437           
51 B2 1488 1410           
52 B2 1467 1389           
53 B2 1340 1269           
54 B2 1241 1175           
55 B2 1206 1142           
56 B2 1188 1125           
57 B2 1140 1080           
58 B2 1052 997           
59 B2 1020 966           
60 B2 821 777           
61 B2 629 596           
62 B2 549 520           
63 B2 491 465           
The calculated vibrational frequencies were scaled by 0.9471

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.