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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3027 53 A' 2974  
2 A' 3019 66 A' 2953  
3 A' 2969 29 A' 2940  
4 A' 2946 70 A' 2876  
5 A' 2778 21 A' 2757  
6 A' 1642 -110 A' 1752  
7 A' 1504 30 A' 1474  
8 A' 1499 50 A' 1449  
9 A' 1415 16 A' 1399  
10 A' 1383 2 A' 1381  
11 A' 1299 -30 A' 1329  
12 A' 1163 -19 A' 1182  
13 A' 1156 18 A' 1138  
14 A' 882 -40 A' 922  
15 A' 823 23 A' 800  
16 A' 523 -109 A' 632  
17 A' 349 -46 A' 395  
18 A' 328 56 A' 272  
19 A' 222 10 A' 212  
20 A" 3026 36 A" 2990  
21 A" 3012 30 A" 2982  
22 A" 2943 58 A" 2885  
23 A" 1488 21 A" 1467  
24 A" 1486 34 A" 1452  
25 A" 1397 -40 A" 1437  
26 A" 1323 33 A" 1290  
27 A" 1089 -20 A" 1109  
28 A" 960 -5 A" 965  
29 A" 941 -1 A" 942  
30 A" 914 -19 A" 933  
31 A" 324 -27 A" 351  
32 A" 208 -19 A" 227  
33 A" 59 -16 A" 75  
The calculated vibrational frequencies were scaled by 0.9924

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.