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Compare vibrational frequencies in CCCBDB for C13H10 (Fluorene)

MP2=FULL/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 A1 3242 3055   -21 A1   3076 estimate
2 A1 3229 3043   -11 A1   3054  
3 A1 3217 3031   0 A1   3031  
4 A1 3212 3026   3 A1   3024  
5 A1 3087 2908   -1 A1   2910  
6 A1 1687 1589   3 A1   1586 estimate
7 A1 1652 1557   -26 A1   1583 estimate
8 A1 1548 1459   -17 A1   1476 estimate
9 A1 1518 1430   -20 A1   1450 estimate
10 A1 1508 1420   0 A1   1420  
11 A1 1475 1390   50 A1   1340 estimate
12 A1 1356 1278   -12 A1   1290 estimate
13 A1 1294 1220   -12 A1   1231  
14 A1 1236 1165   -21 A1   1186 estimate
15 A1 1213 1143   -23 A1   1166 estimate
16 A1 1139 1073   -20 A1   1093  
17 A1 1066 1005   -22 A1   1027 estimate
18 A1 863 814   -30 A1   844 estimate
19 A1 762 718   -22 A1   740 estimate
20 A1 645 608   -19 A1   627  
21 A1 424 400   -11 A1   411 estimate
22 A1 217 204   -12 A1   216 estimate
23 A2 1173 1105   -29 A2   1134 estimate
24 A2 879 828   -149 A2   977 estimate
25 A2 864 814   -130 A2   944 estimate
26 A2 827 779   -89 A2   868 estimate
27 A2 732 690   -92 A2   782 estimate
28 A2 521 491           
29 A2 412 388   -178 A2   566 estimate
30 A2 393 370   -60 A2   430 estimate
31 A2 267 252   -18 A2   270 estimate
32 A2 133 125   -4 A2   129 estimate
33 B1 3133 2952           
34 B1 959 904           
35 B1 882 831           
36 B1 865 815           
37 B1 839 791           
38 B1 738 695   -32 A2   727 estimate
39 B1 474 446           
40 B1 437 412           
41 B1 398 375           
42 B1 229 216           
43 B1 93 88           
44 B2 3242 3054           
45 B2 3229 3042           
46 B2 3215 3029           
47 B2 3211 3026           
48 B2 1680 1583           
49 B2 1656 1560           
50 B2 1538 1449           
51 B2 1510 1423           
52 B2 1475 1390           
53 B2 1356 1278           
54 B2 1255 1183           
55 B2 1224 1153           
56 B2 1207 1137           
57 B2 1157 1090           
58 B2 1068 1006           
59 B2 1029 969           
60 B2 827 780           
61 B2 635 598           
62 B2 553 521           
63 B2 495 467           
The calculated vibrational frequencies were scaled by 0.9422

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.