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

B1B95/aug-cc-pVDZ

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' 3132 3000   -1 A'   3001  
2 A' 3114 2983   48 A'   2935  
3 A' 1941 1859   -23 A'   1882  
4 A' 1510 1446   -29 A'   1475  
5 A' 1439 1378   -49 A'   1427  
6 A' 1344 1287   -32 A'   1319  
7 A' 1215 1163   -36 A'   1199  
8 A' 1132 1084   -9 A'   1093  
9 A' 1041 998   -7 A'   1005  
10 A' 980 938   14 A'   924  
11 A' 916 877   -14 A'   891  
12 A' 759 727   -19 A'   746  
13 A' 499 478   -35 A'   513  
14 A" 3201 3066   38 A"   3028  
15 A" 3181 3047   47 A"   3000  
16 A" 1194 1144   -40 A"   1184  
17 A" 1154 1106   -33 A"   1139  
18 A" 1051 1007   -39 A"   1046  
19 A" 794 760   -30 A"   790  
20 A" 516 494   4 A"   490  
21 A" 183 175   62 A"   113  
The calculated vibrational frequencies were scaled by 0.9579

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.