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

HSEh1PBE/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' 3111 2990   -11 A'   3001  
2 A' 3095 2975   40 A'   2935  
3 A' 1953 1877   -5 A'   1882  
4 A' 1521 1462   -13 A'   1475  
5 A' 1447 1391   -36 A'   1427  
6 A' 1356 1303   -16 A'   1319  
7 A' 1225 1177   -22 A'   1199  
8 A' 1137 1092   -1 A'   1093  
9 A' 1036 996   -9 A'   1005  
10 A' 978 940   16 A'   924  
11 A' 911 876   -15 A'   891  
12 A' 764 734   -12 A'   746  
13 A' 503 483   -30 A'   513  
14 A" 3172 3048   20 A"   3028  
15 A" 3152 3029   29 A"   3000  
16 A" 1204 1157   -27 A"   1184  
17 A" 1165 1120   -19 A"   1139  
18 A" 1063 1021   -25 A"   1046  
19 A" 799 768   -22 A"   790  
20 A" 520 500   10 A"   490  
21 A" 186 179   66 A"   113  
The calculated vibrational frequencies were scaled by 0.9611

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.