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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3505 -170 A 3675  
2 A 3072 -30 A 3102  
3 A 3037 15 A 3022  
4 A 3000 5 A 2995  
5 A 2907 -27 A 2934  
6 A 2869 3 A 2866  
7 A 1688 34 A 1654  
8 A 1531 78 A 1453  
9 A 1468 55 A 1414  
10 A 1420 36 A 1384  
11 A 1312 -8 A 1320  
12 A 1256 -37 A 1293  
13 A 1220 29 A 1191  
14 A 1131 -0 A 1132  
15 A 1057 -53 A 1110  
16 A 1019 -19 A 1038  
17 A 1009 14 A 995  
18 A 976 57 A 919  
19 A 878 -7 A 885  
20 A 629 23 A 606  
21 A 450        
22 A 309 -69 A 377  
23 A 252 -25 A 277  
24 A 94 -94 A 188  
The calculated vibrational frequencies were scaled by 0.9056

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.