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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3097 123 A' 2974  
2 A' 3095 142 A' 2953  
3 A' 2997 57 A' 2940  
4 A' 2937 61 A' 2876  
5 A' 2857 100 A' 2757  
6 A' 1541 -211 A' 1752  
7 A' 1514 40 A' 1474  
8 A' 1514 65 A' 1449  
9 A' 1415 16 A' 1399  
10 A' 1322 -59 A' 1381  
11 A' 1274 -55 A' 1329  
12 A' 1153 -29 A' 1182  
13 A' 1106 -32 A' 1138  
14 A' 902 -20 A' 922  
15 A' 798 -2 A' 800  
16 A' 480 -152 A' 632  
17 A' 310 -85 A' 395  
18 A' 303 31 A' 272  
19 A' 200 -12 A' 212  
20 A" 3095 105 A" 2990  
21 A" 3094 112 A" 2982  
22 A" 2938 53 A" 2885  
23 A" 1512 45 A" 1467  
24 A" 1509 57 A" 1452  
25 A" 1405 -32 A" 1437  
26 A" 1317 27 A" 1290  
27 A" 1097 -12 A" 1109  
28 A" 949 -16 A" 965  
29 A" 911 -31 A" 942  
30 A" 817 -116 A" 933  
31 A" 290 -61 A" 351  
32 A" 191 -36 A" 227  
33 A" 66 -9 A" 75  
The calculated vibrational frequencies were scaled by 0.8719

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.