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Compare vibrational frequencies in CCCBDB for C3H3NO (Isoxazole)

PBEPBE/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 A' 3269 3224   64 A'   3160  
2 A' 3244 3199   71 A'   3128  
3 A' 3224 3179   93 A'   3086  
4 A' 1536 1515   -46 A'   1561  
5 A' 1414 1394   -39 A'   1433  
6 A' 1343 1324   -47 A'   1371  
7 A' 1200 1184   -35 A'   1218  
8 A' 1119 1104   -26 A'   1130  
9 A' 1074 1059   -37 A'   1096  
10 A' 1013 999   -25 A'   1024  
11 A' 902 889   -30 A'   920  
12 A' 879 867   -33 A'   900  
13 A' 693 683   -174 A'   857  
14 A" 891 878   -11 A"   890  
15 A" 851 839   -27 A"   866  
16 A" 769 758   -7 A"   765  
17 A" 612 604   -27 A"   631  
18 A" 576 568   -24 A"   592  
The calculated vibrational frequencies were scaled by 0.9862

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.