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

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

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3009 35 A' 2974  
2 A' 3006 53 A' 2953  
3 A' 2979 39 A' 2940  
4 A' 2927 51 A' 2876  
5 A' 2745 -12 A' 2757  
6 A' 1688 -64 A' 1752  
7 A' 1503 29 A' 1474  
8 A' 1497 48 A' 1449  
9 A' 1403 4 A' 1399  
10 A' 1380 -1 A' 1381  
11 A' 1279 -50 A' 1329  
12 A' 1158 -24 A' 1182  
13 A' 1144 6 A' 1138  
14 A' 884 -38 A' 922  
15 A' 820 20 A' 800  
16 A' 519 -113 A' 632  
17 A' 332 -63 A' 395  
18 A' 327 55 A' 272  
19 A' 230 18 A' 212  
20 A" 3008 18 A" 2990  
21 A" 2994 12 A" 2982  
22 A" 2925 40 A" 2885  
23 A" 1485 18 A" 1467  
24 A" 1481 29 A" 1452  
25 A" 1384 -53 A" 1437  
26 A" 1309 19 A" 1290  
27 A" 1100 -9 A" 1109  
28 A" 960 -5 A" 965  
29 A" 949 7 A" 942  
30 A" 928 -5 A" 933  
31 A" 329 -22 A" 351  
32 A" 216 -11 A" 227  
33 A" 74 -1 A" 75  
The calculated vibrational frequencies were scaled by 0.9594

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.