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Compare vibrational frequencies in CCCBDB for C3H4O2 (β–Propiolactone)

B2PLYP=FULLultrafine/aug-cc-pVTZ

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' 3118 2990   -11 A'   3001  
2 A' 3111 2983   48 A'   2935  
3 A' 1895 1818   -64 A'   1882  
4 A' 1540 1477   2 A'   1475  
5 A' 1475 1414   -13 A'   1427  
6 A' 1351 1296   -23 A'   1319  
7 A' 1235 1184   -15 A'   1199  
8 A' 1108 1063   -30 A'   1093  
9 A' 1023 981   -24 A'   1005  
10 A' 938 899   -25 A'   924  
11 A' 898 861   -30 A'   891  
12 A' 750 720   -26 A'   746  
13 A' 494 473   -40 A'   513  
14 A" 3180 3050   22 A"   3028  
15 A" 3165 3035   35 A"   3000  
16 A" 1221 1171   -13 A"   1184  
17 A" 1168 1120   -19 A"   1139  
18 A" 1073 1029   -17 A"   1046  
19 A" 807 774   -16 A"   790  
20 A" 522 500   10 A"   490  
21 A" 183 176   63 A"   113  
The calculated vibrational frequencies were scaled by 0.9591

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.