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

PBEPBE/6-311+G(3df,2p)

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 114 113   -3562 A   3675  
2 A 223 222   -2880 A   3102  
3 A 319 317   -2705 A   3022  
4 A 435 431   -2564 A   2995  
5 A 634 629   -2305 A   2934  
6 A 895 887   -1979 A   2866  
7 A 918 910   -744 A   1654  
8 A 932 924   -529 A   1453  
9 A 994 986   -428 A   1414  
10 A 1016 1008   -376 A   1384  
11 A 1125 1115   -205 A   1320  
12 A 1187 1177   -116 A   1293  
13 A 1232 1222   31 A   1191  
14 A 1271 1261   129 A   1132  
15 A 1366 1355   245 A   1110  
16 A 1414 1403   365 A   1038  
17 A 1448 1437   442 A   995  
18 A 1661 1648   728 A   919  
19 A 2893 2869   1984 A   885  
20 A 2931 2907   2301 A   606  
21 A 3061 3035           
22 A 3073 3048   2671 A   377  
23 A 3148 3122   2845 A   277  
24 A 3741 3710   3522 A   188  
The calculated vibrational frequencies were scaled by 0.9918

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.