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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' 3007 33 A' 2974  
2 A' 3003 50 A' 2953  
3 A' 2971 31 A' 2940  
4 A' 2928 52 A' 2876  
5 A' 2766 9 A' 2757  
6 A' 1566 -186 A' 1752  
7 A' 1530 56 A' 1474  
8 A' 1526 77 A' 1449  
9 A' 1425 26 A' 1399  
10 A' 1393 12 A' 1381  
11 A' 1293 -36 A' 1329  
12 A' 1177 -5 A' 1182  
13 A' 1148 10 A' 1138  
14 A' 879 -43 A' 922  
15 A' 811 11 A' 800  
16 A' 514 -118 A' 632  
17 A' 333 -62 A' 395  
18 A' 329 57 A' 272  
19 A' 235 23 A' 212  
20 A" 3005 15 A" 2990  
21 A" 2995 13 A" 2982  
22 A" 2927 42 A" 2885  
23 A" 1516 49 A" 1467  
24 A" 1513 61 A" 1452  
25 A" 1409 -28 A" 1437  
26 A" 1335 45 A" 1290  
27 A" 1106 -3 A" 1109  
28 A" 964 -1 A" 965  
29 A" 952 10 A" 942  
30 A" 925 -8 A" 933  
31 A" 330 -21 A" 351  
32 A" 226 -1 A" 227  
33 A" 78 3 A" 75  
The calculated vibrational frequencies were scaled by 0.9513

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.