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

Compare vibrational frequencies in CCCBDB for CHOCHCHCH3 (2-Butenal)

B1B95/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3070 12 A' 3058  
2 A' 3037 42 A' 2995  
3 A' 3020 57 A' 2963  
4 A' 2925 -13 A' 2938  
5 A' 2789 -16 A' 2805  
6 A' 1723 3 A' 1720  
7 A' 1659 10 A' 1649  
8 A' 1395 -60 A' 1455  
9 A' 1332 -59 A' 1391  
10 A' 1326 -49 A' 1375  
11 A' 1256 -48 A' 1304  
12 A' 1210 -43 A' 1253  
13 A' 1125 -22 A' 1147  
14 A' 1070 -4 A' 1074  
15 A' 895 -78 A' 973  
16 A' 518 -21 A' 539  
17 A' 436 -28 A' 464  
18 A' 190 -40 A' 230  
19 A" 2987 7 A" 2980  
20 A" 1388 -67 A" 1455  
21 A" 1015 -27 A" 1042  
22 A" 985 12 A" 973  
23 A" 961 33 A" 928  
24 A" 762 -18 A" 780  
25 A" 291 -4 A" 295  
26 A" 199 26 A" 173  
27 A" 126 4 A" 122  
The calculated vibrational frequencies were scaled by 0.9579

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.