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

LSDA/cc-pVDZ

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 3716 3675   0 A   3675  
2 A 3176 3141   40 A   3102  
3 A 3085 3051   29 A   3022  
4 A 3069 3035   40 A   2995  
5 A 2891 2859   -75 A   2934  
6 A 2857 2825   -41 A   2866  
7 A 1707 1688   35 A   1654  
8 A 1406 1390   -63 A   1453  
9 A 1398 1383   -31 A   1414  
10 A 1335 1320   -64 A   1384  
11 A 1233 1219   -101 A   1320  
12 A 1215 1202   -91 A   1293  
13 A 1168 1155   -36 A   1191  
14 A 1117 1105   -27 A   1132  
15 A 1111 1099   -11 A   1110  
16 A 981 970   -68 A   1038  
17 A 929 919   -76 A   995  
18 A 896 886   -33 A   919  
19 A 889 880   -5 A   885  
20 A 631 624   18 A   606  
21 A 442 437           
22 A 303 300   -78 A   377  
23 A 250 247   -30 A   277  
24 A 118 116   -72 A   188  
The calculated vibrational frequencies were scaled by 0.989

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.