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

B3PW91/6-311G**

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' 3098 2984   -17 A'   3001  
2 A' 3088 2974   39 A'   2935  
3 A' 1948 1876   -6 A'   1882  
4 A' 1520 1464   -11 A'   1475  
5 A' 1448 1395   -32 A'   1427  
6 A' 1351 1302   -17 A'   1319  
7 A' 1221 1176   -23 A'   1199  
8 A' 1122 1081   -12 A'   1093  
9 A' 1029 991   -14 A'   1005  
10 A' 965 929   5 A'   924  
11 A' 905 872   -19 A'   891  
12 A' 761 733   -13 A'   746  
13 A' 500 482   -31 A'   513  
14 A" 3162 3045   17 A"   3028  
15 A" 3145 3029   29 A"   3000  
16 A" 1200 1155   -29 A"   1184  
17 A" 1163 1120   -19 A"   1139  
18 A" 1059 1020   -26 A"   1046  
19 A" 801 771   -19 A"   790  
20 A" 519 500   10 A"   490  
21 A" 183 177   64 A"   113  
The calculated vibrational frequencies were scaled by 0.9631

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.