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Compare vibrational frequencies in CCCBDB for C3H6O (2-Propen-1-ol)

MP2=FULL/6-31G**

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 3893 3638   -37 A   3675  
2 A 3345 3125   23 A   3102  
3 A 3264 3050   28 A   3022  
4 A 3241 3029   34 A   2995  
5 A 3121 2917   -17 A   2934  
6 A 3069 2868   2 A   2866  
7 A 1748 1634   -20 A   1654  
8 A 1578 1474   21 A   1453  
9 A 1521 1421   7 A   1414  
10 A 1464 1368   -16 A   1384  
11 A 1341 1253   -67 A   1320  
12 A 1304 1218   -75 A   1293  
13 A 1264 1181   -10 A   1191  
14 A 1192 1114   -18 A   1132  
15 A 1102 1029   -81 A   1110  
16 A 1045 977   -61 A   1038  
17 A 997 932   -63 A   995  
18 A 950 888   -31 A   919  
19 A 947 885   -0 A   885  
20 A 665 621   15 A   606  
21 A 452 423           
22 A 339 317   -61 A   377  
23 A 275 257   -20 A   277  
24 A 114 106   -82 A   188  
The calculated vibrational frequencies were scaled by 0.9344

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.