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Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

MP2/aug-cc-pVTZ

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 3241 3088   -13 A1   3101  
2 A1 3230 3078   11 A1   3067  
3 A1 3206 3055   11 A1   3044  
4 A1 1636 1559   -37 A1   1596  
5 A1 1516 1445   -54 A1   1499  
6 A1 1254 1195   -25 A1   1220  
7 A1 1167 1112   -45 A1   1157  
8 A1 1037 988   -34 A1   1022  
9 A1 1019 971   -37 A1   1008  
10 A1 820 781   -27 A1   808  
11 A1 516 491   -28 A1   519  
12 A2 944 899   -71 A2   970  
13 A2 824 785   -41 A2   826  
14 A2 404 385   -20 A2   405  
15 B1 919 876   -121 B1   997  
16 B1 878 836   -58 B1   894  
17 B1 756 721   -33 B1   754  
18 B1 557 531   -154 B1   685  
19 B1 463 441   -59 B1   500  
20 B1 231 220   -22 B1   242  
21 B2 3238 3085   -6 B2   3091  
22 B2 3216 3064   6 B2   3058  
23 B2 1645 1567   -36 B2   1603  
24 B2 1473 1404   -56 B2   1460  
25 B2 1463 1394   71 B2   1323  
26 B2 1301 1240   4 B2   1236  
27 B2 1169 1114   -43 B2   1157  
28 B2 1085 1033   -33 B2   1066  
29 B2 613 584   -30 B2   614  
30 B2 403 384   -21 B2   405  
The calculated vibrational frequencies were scaled by 0.9529

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.