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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3018 44 A' 2974  
2 A' 3013 60 A' 2953  
3 A' 2973 33 A' 2940  
4 A' 2910 34 A' 2876  
5 A' 2852 95 A' 2757  
6 A' 1540 -212 A' 1752  
7 A' 1493 19 A' 1474  
8 A' 1490 41 A' 1449  
9 A' 1410 11 A' 1399  
10 A' 1370 -11 A' 1381  
11 A' 1308 -21 A' 1329  
12 A' 1175 -7 A' 1182  
13 A' 1169 31 A' 1138  
14 A' 905 -17 A' 922  
15 A' 815 15 A' 800  
16 A' 512 -120 A' 632  
17 A' 336 -59 A' 395  
18 A' 321 49 A' 272  
19 A' 219 7 A' 212  
20 A" 3016 26 A" 2990  
21 A" 3005 23 A" 2982  
22 A" 2909 24 A" 2885  
23 A" 1480 13 A" 1467  
24 A" 1475 23 A" 1452  
25 A" 1394 -43 A" 1437  
26 A" 1329 39 A" 1290  
27 A" 1106 -3 A" 1109  
28 A" 960 -5 A" 965  
29 A" 931 -11 A" 942  
30 A" 916 -17 A" 933  
31 A" 312 -39 A" 351  
32 A" 185 -42 A" 227  
33 A" 72 -3 A" 75  
The calculated vibrational frequencies were scaled by 0.9653

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.