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Compare vibrational frequencies in CCCBDB for C3H3NO (Isoxazole)

PM3

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' 3172 3089   -71 A'   3160  
2 A' 3113 3032   -96 A'   3128  
3 A' 3105 3024   -62 A'   3086  
4 A' 1717 1673   112 A'   1561  
5 A' 1595 1554   121 A'   1433  
6 A' 1449 1411   41 A'   1371  
7 A' 1290 1256   38 A'   1218  
8 A' 1090 1062   -68 A'   1130  
9 A' 1051 1024   -72 A'   1096  
10 A' 998 972   -52 A'   1024  
11 A' 898 875   -45 A'   920  
12 A' 852 830   -71 A'   900  
13 A' 618 602   -255 A'   857  
14 A" 946 922   32 A"   890  
15 A" 880 857   -9 A"   866  
16 A" 793 772   8 A"   765  
17 A" 540 526   -105 A"   631  
18 A" 497 484   -108 A"   592  
The calculated vibrational frequencies were scaled by 0.974

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.