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

mPW1PW91/3-21G

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 3563 3402   -273 A   3675  
2 A 3263 3115   13 A   3102  
3 A 3208 3062   40 A   3022  
4 A 3176 3032   37 A   2995  
5 A 3039 2901   -33 A   2934  
6 A 2994 2858   -8 A   2866  
7 A 1741 1662   9 A   1654  
8 A 1573 1501   48 A   1453  
9 A 1514 1445   31 A   1414  
10 A 1461 1395   12 A   1384  
11 A 1348 1287   -33 A   1320  
12 A 1295 1236   -57 A   1293  
13 A 1258 1201   9 A   1191  
14 A 1168 1115   -17 A   1132  
15 A 1056 1008   -102 A   1110  
16 A 1046 998   -40 A   1038  
17 A 1002 956   -39 A   995  
18 A 983 938   19 A   919  
19 A 926 884   -1 A   885  
20 A 643 613   8 A   606  
21 A 466 445           
22 A 312 298   -79 A   377  
23 A 283 270   -7 A   277  
24 A 103 98   -90 A   188  
The calculated vibrational frequencies were scaled by 0.9546

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.