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

B2PLYP/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 3848 3692   17 A   3675  
2 A 3245 3114   12 A   3102  
3 A 3175 3046   24 A   3022  
4 A 3156 3028   33 A   2995  
5 A 3041 2918   -16 A   2934  
6 A 3000 2878   12 A   2866  
7 A 1713 1643   -10 A   1654  
8 A 1526 1464   11 A   1453  
9 A 1483 1423   9 A   1414  
10 A 1434 1376   -8 A   1384  
11 A 1322 1268   -52 A   1320  
12 A 1286 1234   -59 A   1293  
13 A 1243 1192   1 A   1191  
14 A 1172 1124   -7 A   1132  
15 A 1064 1021   -89 A   1110  
16 A 1037 995   -43 A   1038  
17 A 976 937   -58 A   995  
18 A 963 924   4 A   919  
19 A 927 889   4 A   885  
20 A 660 634   28 A   606  
21 A 448 430           
22 A 334 321   -57 A   377  
23 A 235 226   -52 A   277  
24 A 115 110   -78 A   188  
The calculated vibrational frequencies were scaled by 0.9594

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.