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IV.C.1. (XIII.D.1.)

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3664 -11 A 3675  
2 A 3126 24 A 3102  
3 A 3055 33 A 3022  
4 A 3046 51 A 2995  
5 A 2910 -24 A 2934  
6 A 2877 11 A 2866  
7 A 1648 -6 A 1654  
8 A 1465 12 A 1453  
9 A 1427 13 A 1414  
10 A 1380 -4 A 1384  
11 A 1283 -37 A 1320  
12 A 1237 -56 A 1293  
13 A 1190 -1 A 1191  
14 A 1128 -3 A 1132  
15 A 998 -112 A 1110  
16 A 975 -63 A 1038  
17 A 933 -62 A 995  
18 A 920 1 A 919  
19 A 889 4 A 885  
20 A 632 26 A 606  
21 A 434        
22 A 323 -54 A 377  
23 A 222 -55 A 277  
24 A 111 -77 A 188  
The calculated vibrational frequencies were scaled by 0.997

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.