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

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

B3LYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3012 38 A' 2974  
2 A' 3003 50 A' 2953  
3 A' 2957 17 A' 2940  
4 A' 2929 53 A' 2876  
5 A' 2806 49 A' 2757  
6 A' 1667 -85 A' 1752  
7 A' 1494 20 A' 1474  
8 A' 1489 40 A' 1449  
9 A' 1412 13 A' 1399  
10 A' 1381 -0 A' 1381  
11 A' 1301 -28 A' 1329  
12 A' 1163 -19 A' 1182  
13 A' 1163 25 A' 1138  
14 A' 896 -26 A' 922  
15 A' 826 26 A' 800  
16 A' 526 -106 A' 632  
17 A' 347 -48 A' 395  
18 A' 327 55 A' 272  
19 A' 221 9 A' 212  
20 A" 3010 20 A" 2990  
21 A" 2996 14 A" 2982  
22 A" 2926 41 A" 2885  
23 A" 1479 12 A" 1467  
24 A" 1475 23 A" 1452  
25 A" 1393 -44 A" 1437  
26 A" 1321 31 A" 1290  
27 A" 1100 -9 A" 1109  
28 A" 961 -4 A" 965  
29 A" 942 -0 A" 942  
30 A" 921 -12 A" 933  
31 A" 323 -28 A" 351  
32 A" 205 -22 A" 227  
33 A" 59 -16 A" 75  
The calculated vibrational frequencies were scaled by 0.962

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.