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Compare vibrational frequencies in CCCBDB for C6H5F (Fluorobenzene)

B97D3/TZVP

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 3157 3111   10 A1   3101  
2 A1 3145 3099   32 A1   3067  
3 A1 3123 3078   34 A1   3044  
4 A1 1596 1573   -23 A1   1596  
5 A1 1493 1471   -28 A1   1499  
6 A1 1212 1194   -26 A1   1220  
7 A1 1158 1141   -16 A1   1157  
8 A1 1021 1007   -15 A1   1022  
9 A1 1003 988   -20 A1   1008  
10 A1 806 794   -14 A1   808  
11 A1 517 509   -10 A1   519  
12 A2 902 889   -81 A2   970  
13 A2 792 781   -45 A2   826  
14 A2 402 396   -9 A2   405  
15 B1 905 892   -105 B1   997  
16 B1 847 834   -60 B1   894  
17 B1 727 717   -37 B1   754  
18 B1 560 552   -133 B1   685  
19 B1 475 469   -31 B1   500  
20 B1 224 221   -21 B1   242  
21 B2 3155 3110   19 B2   3091  
22 B2 3132 3086   28 B2   3058  
23 B2 1603 1579   -24 B2   1603  
24 B2 1458 1437   -23 B2   1460  
25 B2 1339 1320   -3 B2   1323  
26 B2 1305 1287   51 B2   1236  
27 B2 1165 1148   -9 B2   1157  
28 B2 1073 1058   -8 B2   1066  
29 B2 617 609   -5 B2   614  
30 B2 402 396   -9 B2   405  
The calculated vibrational frequencies were scaled by 0.9856

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.