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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3012 38 A' 2974  
2 A' 3007 54 A' 2953  
3 A' 2968 28 A' 2940  
4 A' 2904 28 A' 2876  
5 A' 2848 91 A' 2757  
6 A' 1536 -216 A' 1752  
7 A' 1489 15 A' 1474  
8 A' 1487 38 A' 1449  
9 A' 1407 8 A' 1399  
10 A' 1368 -13 A' 1381  
11 A' 1305 -24 A' 1329  
12 A' 1173 -9 A' 1182  
13 A' 1166 28 A' 1138  
14 A' 903 -19 A' 922  
15 A' 814 14 A' 800  
16 A' 512 -120 A' 632  
17 A' 335 -60 A' 395  
18 A' 321 49 A' 272  
19 A' 219 7 A' 212  
20 A" 3010 20 A" 2990  
21 A" 2999 17 A" 2982  
22 A" 2904 19 A" 2885  
23 A" 1477 10 A" 1467  
24 A" 1472 20 A" 1452  
25 A" 1391 -46 A" 1437  
26 A" 1326 36 A" 1290  
27 A" 1104 -5 A" 1109  
28 A" 958 -7 A" 965  
29 A" 929 -13 A" 942  
30 A" 914 -19 A" 933  
31 A" 312 -39 A" 351  
32 A" 185 -42 A" 227  
33 A" 72 -3 A" 75  
The calculated vibrational frequencies were scaled by 0.9631

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.