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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3012 38 A' 2974  
2 A' 3009 56 A' 2953  
3 A' 2982 42 A' 2940  
4 A' 2929 53 A' 2876  
5 A' 2759 2 A' 2757  
6 A' 1697 -55 A' 1752  
7 A' 1503 29 A' 1474  
8 A' 1497 48 A' 1449  
9 A' 1404 5 A' 1399  
10 A' 1381 0 A' 1381  
11 A' 1280 -49 A' 1329  
12 A' 1160 -22 A' 1182  
13 A' 1147 9 A' 1138  
14 A' 889 -33 A' 922  
15 A' 822 22 A' 800  
16 A' 521 -111 A' 632  
17 A' 332 -63 A' 395  
18 A' 328 56 A' 272  
19 A' 232 20 A' 212  
20 A" 3011 21 A" 2990  
21 A" 2996 14 A" 2982  
22 A" 2927 42 A" 2885  
23 A" 1484 17 A" 1467  
24 A" 1481 29 A" 1452  
25 A" 1385 -52 A" 1437  
26 A" 1310 20 A" 1290  
27 A" 1104 -5 A" 1109  
28 A" 963 -2 A" 965  
29 A" 950 8 A" 942  
30 A" 930 -3 A" 933  
31 A" 330 -21 A" 351  
32 A" 217 -10 A" 227  
33 A" 74 -1 A" 75  
The calculated vibrational frequencies were scaled by 0.9546

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.