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Compare vibrational frequencies in CCCBDB for C6H5O (phenoxy radical)

MP2/CEP-121G

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 3198 3121   31 A1   3090  
2 A1 3183 3106   41 A1   3065  
3 A1 3159 3083   65 A1   3018  
4 A1 1590 1551   1 A1   1550  
5 A1 1464 1429   -52 A1   1481  
6 A1 1249 1219   -178 A1   1397  
7 A1 1117 1090   -77 A1   1167  
8 A1 1027 1002   -36 A1   1038  
9 A1 947 924   -53 A1   977  
10 A1 801 781   -32 A1   813  
11 A1 533 521   6 A1   515  
12 A2 842 821           
13 A2 806 787           
14 A2 354 346           
15 B1 879 857   -159 B1   1016  
16 B1 829 809   -89 B1   898  
17 B1 720 702   -82 B1   784  
18 B1 513 501   -134 B1   635  
19 B1 199 194   -278 B1   472  
20 B1 695i 678i           
21 B2 3194 3117   43 B2   3074  
22 B2 3169 3093   39 B2   3054  
23 B2 1586 1547   32 B2   1515  
24 B2 1465 1430   -11 B2   1441  
25 B2 1334 1302   -16 B2   1318  
26 B2 1272 1242   -24 B2   1266  
27 B2 1166 1138   -2 B2   1140  
28 B2 1115 1088   16 B2   1072  
29 B2 616 602   -14 B2   616  
30 B2 434 424   -22 B2   446  
The calculated vibrational frequencies were scaled by 0.976

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.