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

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

PBEPBE/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3694 19 A 3675  
2 A 3128 26 A 3102  
3 A 3053 31 A 3022  
4 A 3041 46 A 2995  
5 A 2902 -32 A 2934  
6 A 2867 1 A 2866  
7 A 1653 -1 A 1654  
8 A 1440 -13 A 1453  
9 A 1408 -6 A 1414  
10 A 1363 -21 A 1384  
11 A 1263 -57 A 1320  
12 A 1227 -66 A 1293  
13 A 1181 -10 A 1191  
14 A 1119 -13 A 1132  
15 A 1015 -95 A 1110  
16 A 989 -49 A 1038  
17 A 926 -69 A 995  
18 A 909 -10 A 919  
19 A 889 4 A 885  
20 A 630 24 A 606  
21 A 432        
22 A 316 -61 A 377  
23 A 227 -50 A 277  
24 A 113 -75 A 188  
The calculated vibrational frequencies were scaled by 0.9931

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.