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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3005 31 A' 2974  
2 A' 2996 43 A' 2953  
3 A' 2959 19 A' 2940  
4 A' 2925 49 A' 2876  
5 A' 2742 -15 A' 2757  
6 A' 1771 19 A' 1752  
7 A' 1450 -24 A' 1474  
8 A' 1442 -7 A' 1449  
9 A' 1369 -30 A' 1399  
10 A' 1354 -27 A' 1381  
11 A' 1265 -64 A' 1329  
12 A' 1140 -42 A' 1182  
13 A' 1138 0 A' 1138  
14 A' 894 -28 A' 922  
15 A' 818 18 A' 800  
16 A' 526 -106 A' 632  
17 A' 333 -62 A' 395  
18 A' 315 43 A' 272  
19 A' 218 6 A' 212  
20 A" 3004 14 A" 2990  
21 A" 2991 9 A" 2982  
22 A" 2923 38 A" 2885  
23 A" 1430 -37 A" 1467  
24 A" 1426 -26 A" 1452  
25 A" 1341 -96 A" 1437  
26 A" 1293 3 A" 1290  
27 A" 1101 -8 A" 1109  
28 A" 959 -6 A" 965  
29 A" 920 -22 A" 942  
30 A" 895 -38 A" 933  
31 A" 312 -39 A" 351  
32 A" 199 -28 A" 227  
33 A" 63 -12 A" 75  
The calculated vibrational frequencies were scaled by 0.9592

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.