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

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

MP2/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3017 43 A' 2974  
2 A' 3013 60 A' 2953  
3 A' 2981 41 A' 2940  
4 A' 2938 62 A' 2876  
5 A' 2775 18 A' 2757  
6 A' 1571 -181 A' 1752  
7 A' 1535 61 A' 1474  
8 A' 1531 82 A' 1449  
9 A' 1430 31 A' 1399  
10 A' 1398 17 A' 1381  
11 A' 1298 -31 A' 1329  
12 A' 1181 -1 A' 1182  
13 A' 1152 14 A' 1138  
14 A' 882 -40 A' 922  
15 A' 814 14 A' 800  
16 A' 515 -117 A' 632  
17 A' 334 -61 A' 395  
18 A' 330 58 A' 272  
19 A' 236 24 A' 212  
20 A" 3016 26 A" 2990  
21 A" 3005 23 A" 2982  
22 A" 2937 52 A" 2885  
23 A" 1521 54 A" 1467  
24 A" 1518 66 A" 1452  
25 A" 1413 -24 A" 1437  
26 A" 1340 50 A" 1290  
27 A" 1110 1 A" 1109  
28 A" 967 2 A" 965  
29 A" 955 13 A" 942  
30 A" 929 -4 A" 933  
31 A" 331 -20 A" 351  
32 A" 226 -1 A" 227  
33 A" 78 3 A" 75  
The calculated vibrational frequencies were scaled by 0.9545

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.