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

AM1

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 3505 3342   -333 A   3675  
2 A 3217 3067   -35 A   3102  
3 A 3183 3035   13 A   3022  
4 A 3159 3012   17 A   2995  
5 A 3071 2929   -5 A   2934  
6 A 3007 2868   2 A   2866  
7 A 1867 1780   127 A   1654  
8 A 1538 1466   13 A   1453  
9 A 1419 1353   -61 A   1414  
10 A 1405 1339   -44 A   1384  
11 A 1373 1309   -11 A   1320  
12 A 1323 1262   -31 A   1293  
13 A 1277 1217   26 A   1191  
14 A 1228 1171   39 A   1132  
15 A 1211 1154   44 A   1110  
16 A 1060 1011   -27 A   1038  
17 A 1046 998   3 A   995  
18 A 968 923   4 A   919  
19 A 904 862   -23 A   885  
20 A 557 531   -75 A   606  
21 A 528 504           
22 A 327 312   -65 A   377  
23 A 192 183   -94 A   277  
24 A 48 45   -143 A   188  
The calculated vibrational frequencies were scaled by 0.9535

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.