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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2963 -11 A' 2974  
2 A' 2961 8 A' 2953  
3 A' 2934 -6 A' 2940  
4 A' 2883 7 A' 2876  
5 A' 2874 117 A' 2757  
6 A' 1697 -55 A' 1752  
7 A' 1491 17 A' 1474  
8 A' 1487 38 A' 1449  
9 A' 1420 21 A' 1399  
10 A' 1388 7 A' 1381  
11 A' 1324 -5 A' 1329  
12 A' 1184 2 A' 1182  
13 A' 1174 36 A' 1138  
14 A' 911 -11 A' 922  
15 A' 819 19 A' 800  
16 A' 520 -112 A' 632  
17 A' 343 -52 A' 395  
18 A' 323 51 A' 272  
19 A' 224 12 A' 212  
20 A" 2959 -31 A" 2990  
21 A" 2947 -35 A" 2982  
22 A" 2874 -11 A" 2885  
23 A" 1478 11 A" 1467  
24 A" 1474 22 A" 1452  
25 A" 1403 -34 A" 1437  
26 A" 1334 44 A" 1290  
27 A" 1125 16 A" 1109  
28 A" 962 -3 A" 965  
29 A" 956 14 A" 942  
30 A" 928 -5 A" 933  
31 A" 322 -29 A" 351  
32 A" 199 -28 A" 227  
33 A" 71 -4 A" 75  
The calculated vibrational frequencies were scaled by 0.8999

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.