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

MP2=FULL/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' 3158 2998   -3 A'   3001  
2 A' 3152 2993   58 A'   2935  
3 A' 1923 1825   -57 A'   1882  
4 A' 1553 1474   -1 A'   1475  
5 A' 1477 1402   -25 A'   1427  
6 A' 1368 1299   -20 A'   1319  
7 A' 1234 1171   -28 A'   1199  
8 A' 1129 1072   -21 A'   1093  
9 A' 1045 992   -13 A'   1005  
10 A' 972 923   -1 A'   924  
11 A' 916 870   -21 A'   891  
12 A' 756 718   -28 A'   746  
13 A' 505 480   -33 A'   513  
14 A" 3219 3056   28 A"   3028  
15 A" 3203 3041   41 A"   3000  
16 A" 1227 1165   -19 A"   1184  
17 A" 1186 1126   -13 A"   1139  
18 A" 1068 1014   -32 A"   1046  
19 A" 811 770   -20 A"   790  
20 A" 523 497   7 A"   490  
21 A" 180 171   58 A"   113  
The calculated vibrational frequencies were scaled by 0.9494

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.