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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3014 40 A' 2974  
2 A' 3012 59 A' 2953  
3 A' 2985 45 A' 2940  
4 A' 2941 65 A' 2876  
5 A' 2755 -2 A' 2757  
6 A' 1690 -62 A' 1752  
7 A' 1518 44 A' 1474  
8 A' 1513 64 A' 1449  
9 A' 1418 19 A' 1399  
10 A' 1394 13 A' 1381  
11 A' 1291 -38 A' 1329  
12 A' 1167 -15 A' 1182  
13 A' 1150 12 A' 1138  
14 A' 877 -45 A' 922  
15 A' 819 19 A' 800  
16 A' 519 -113 A' 632  
17 A' 337 -58 A' 395  
18 A' 329 57 A' 272  
19 A' 229 17 A' 212  
20 A" 3012 22 A" 2990  
21 A" 2999 17 A" 2982  
22 A" 2939 54 A" 2885  
23 A" 1501 34 A" 1467  
24 A" 1498 46 A" 1452  
25 A" 1399 -38 A" 1437  
26 A" 1323 33 A" 1290  
27 A" 1104 -5 A" 1109  
28 A" 962 -3 A" 965  
29 A" 954 12 A" 942  
30 A" 928 -5 A" 933  
31 A" 331 -20 A" 351  
32 A" 217 -10 A" 227  
33 A" 74 -1 A" 75  
The calculated vibrational frequencies were scaled by 0.9649

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.