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Compare vibrational frequencies in CCCBDB for C3H3NO (Isoxazole)

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 A' 3262 3184   24 A'   3160  
2 A' 3236 3159   31 A'   3128  
3 A' 3222 3144   58 A'   3086  
4 A' 1494 1458   -103 A'   1561  
5 A' 1384 1351   -81 A'   1433  
6 A' 1324 1292   -79 A'   1371  
7 A' 1162 1134   -84 A'   1218  
8 A' 1124 1097   -33 A'   1130  
9 A' 1063 1037   -59 A'   1096  
10 A' 1004 980   -44 A'   1024  
11 A' 907 885   -35 A'   920  
12 A' 864 844   -57 A'   900  
13 A' 794 775   -82 A'   857  
14 A" 781 762   -128 A"   890  
15 A" 720 702   -164 A"   866  
16 A" 688 671   -94 A"   765  
17 A" 580 566   -65 A"   631  
18 A" 560 547   -45 A"   592  
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.