return to home page

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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3015 41 A' 2974  
2 A' 3007 54 A' 2953  
3 A' 2962 22 A' 2940  
4 A' 2944 68 A' 2876  
5 A' 2719 -38 A' 2757  
6 A' 1738 -14 A' 1752  
7 A' 1491 17 A' 1474  
8 A' 1484 35 A' 1449  
9 A' 1401 2 A' 1399  
10 A' 1381 0 A' 1381  
11 A' 1279 -50 A' 1329  
12 A' 1150 -32 A' 1182  
13 A' 1139 1 A' 1138  
14 A' 876 -46 A' 922  
15 A' 816 16 A' 800  
16 A' 521 -111 A' 632  
17 A' 346 -49 A' 395  
18 A' 320 48 A' 272  
19 A' 225 13 A' 212  
20 A" 3014 24 A" 2990  
21 A" 3001 19 A" 2982  
22 A" 2941 56 A" 2885  
23 A" 1473 6 A" 1467  
24 A" 1470 18 A" 1452  
25 A" 1377 -60 A" 1437  
26 A" 1312 22 A" 1290  
27 A" 1089 -20 A" 1109  
28 A" 949 -16 A" 965  
29 A" 927 -15 A" 942  
30 A" 908 -25 A" 933  
31 A" 317 -34 A" 351  
32 A" 211 -16 A" 227  
33 A" 65 -10 A" 75  
The calculated vibrational frequencies were scaled by 0.9919

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.