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

Compare vibrational frequencies in CCCBDB for CHOCH(CH3)CH3 (Propanal, 2-methyl-)

PBEPBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3024 50 A' 2974  
2 A' 3013 60 A' 2953  
3 A' 2969 29 A' 2940  
4 A' 2940 64 A' 2876  
5 A' 2714 -43 A' 2757  
6 A' 1756 4 A' 1752  
7 A' 1471 -3 A' 1474  
8 A' 1463 14 A' 1449  
9 A' 1378 -21 A' 1399  
10 A' 1363 -18 A' 1381  
11 A' 1260 -69 A' 1329  
12 A' 1140 -42 A' 1182  
13 A' 1133 -5 A' 1138  
14 A' 891 -31 A' 922  
15 A' 818 18 A' 800  
16 A' 523 -109 A' 632  
17 A' 336 -59 A' 395  
18 A' 317 45 A' 272  
19 A' 225 13 A' 212  
20 A" 3024 34 A" 2990  
21 A" 3009 27 A" 2982  
22 A" 2937 52 A" 2885  
23 A" 1450 -17 A" 1467  
24 A" 1447 -5 A" 1452  
25 A" 1353 -84 A" 1437  
26 A" 1295 5 A" 1290  
27 A" 1092 -17 A" 1109  
28 A" 955 -10 A" 965  
29 A" 916 -26 A" 942  
30 A" 899 -34 A" 933  
31 A" 312 -39 A" 351  
32 A" 207 -20 A" 227  
33 A" 62 -13 A" 75  
The calculated vibrational frequencies were scaled by 0.9857

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.