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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3637 -38 A 3675  
2 A 3078 -24 A 3102  
3 A 3030 8 A 3022  
4 A 2999 4 A 2995  
5 A 2909 -25 A 2934  
6 A 2863 -3 A 2866  
7 A 1694 41 A 1654  
8 A 1517 64 A 1453  
9 A 1465 51 A 1414  
10 A 1413 29 A 1384  
11 A 1311 -9 A 1320  
12 A 1255 -38 A 1293  
13 A 1208 17 A 1191  
14 A 1136 5 A 1132  
15 A 1052 -58 A 1110  
16 A 1016 -21 A 1038  
17 A 1009 14 A 995  
18 A 972 53 A 919  
19 A 899 14 A 885  
20 A 644 38 A 606  
21 A 445        
22 A 322 -55 A 377  
23 A 251 -26 A 277  
24 A 99 -89 A 188  
The calculated vibrational frequencies were scaled by 0.9029

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.