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

B3PW91/6-31G(2df,p)

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' 3107 2987   -14 A'   3001  
2 A' 3085 2966   31 A'   2935  
3 A' 1960 1884   2 A'   1882  
4 A' 1517 1459   -16 A'   1475  
5 A' 1447 1391   -36 A'   1427  
6 A' 1351 1299   -20 A'   1319  
7 A' 1218 1171   -28 A'   1199  
8 A' 1126 1082   -11 A'   1093  
9 A' 1030 990   -15 A'   1005  
10 A' 973 935   11 A'   924  
11 A' 905 870   -21 A'   891  
12 A' 759 730   -16 A'   746  
13 A' 497 478   -35 A'   513  
14 A" 3171 3049   21 A"   3028  
15 A" 3145 3024   24 A"   3000  
16 A" 1197 1151   -33 A"   1184  
17 A" 1161 1117   -22 A"   1139  
18 A" 1057 1016   -30 A"   1046  
19 A" 796 766   -24 A"   790  
20 A" 521 501   11 A"   490  
21 A" 186 178   65 A"   113  
The calculated vibrational frequencies were scaled by 0.9614

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.