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Compare vibrational frequencies in CCCBDB for C3H3NO (Isoxazole)

B2PLYP=FULLultrafine/STO-3G

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' 3572 3572   412 A'   3160  
2 A' 3532 3532   404 A'   3128  
3 A' 3525 3525   439 A'   3086  
4 A' 1661 1661   100 A'   1561  
5 A' 1487 1487   55 A'   1433  
6 A' 1446 1446   75 A'   1371  
7 A' 1279 1279   61 A'   1218  
8 A' 1198 1198   68 A'   1130  
9 A' 1158 1158   62 A'   1096  
10 A' 1107 1107   83 A'   1024  
11 A' 1023 1023   103 A'   920  
12 A' 940 940   39 A'   900  
13 A' 918 918   61 A'   857  
14 A" 927 927   38 A"   890  
15 A" 889 889   23 A"   866  
16 A" 800 800   35 A"   765  
17 A" 636 636   5 A"   631  
18 A" 588 588   -4 A"   592  
The calculated vibrational frequencies were scaled by 1

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.