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

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

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3024 50 A' 2974  
2 A' 3021 68 A' 2953  
3 A' 2992 52 A' 2940  
4 A' 2953 77 A' 2876  
5 A' 2705 -52 A' 2757  
6 A' 1664 -88 A' 1752  
7 A' 1528 54 A' 1474  
8 A' 1522 73 A' 1449  
9 A' 1418 19 A' 1399  
10 A' 1395 14 A' 1381  
11 A' 1289 -40 A' 1329  
12 A' 1165 -17 A' 1182  
13 A' 1143 5 A' 1138  
14 A' 861 -61 A' 922  
15 A' 813 13 A' 800  
16 A' 515 -117 A' 632  
17 A' 336 -59 A' 395  
18 A' 328 56 A' 272  
19 A' 226 14 A' 212  
20 A" 3022 32 A" 2990  
21 A" 3009 27 A" 2982  
22 A" 2950 65 A" 2885  
23 A" 1510 43 A" 1467  
24 A" 1508 56 A" 1452  
25 A" 1400 -37 A" 1437  
26 A" 1326 36 A" 1290  
27 A" 1094 -15 A" 1109  
28 A" 961 -4 A" 965  
29 A" 952 10 A" 942  
30 A" 919 -14 A" 933  
31 A" 330 -21 A" 351  
32 A" 216 -11 A" 227  
33 A" 75 -0 A" 75  
The calculated vibrational frequencies were scaled by 0.9935

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.