return to home page

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

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

HF/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2944 -30 A' 2974  
2 A' 2939 -14 A' 2953  
3 A' 2912 -28 A' 2940  
4 A' 2873 -3 A' 2876  
5 A' 2787 30 A' 2757  
6 A' 1828 76 A' 1752  
7 A' 1479 5 A' 1474  
8 A' 1473 24 A' 1449  
9 A' 1408 9 A' 1399  
10 A' 1395 14 A' 1381  
11 A' 1301 -28 A' 1329  
12 A' 1164 -18 A' 1182  
13 A' 1158 20 A' 1138  
14 A' 900 -22 A' 922  
15 A' 815 15 A' 800  
16 A' 525 -107 A' 632  
17 A' 344 -51 A' 395  
18 A' 320 48 A' 272  
19 A' 228 16 A' 212  
20 A" 2941 -49 A" 2990  
21 A" 2928 -54 A" 2982  
22 A" 2868 -17 A" 2885  
23 A" 1462 -5 A" 1467  
24 A" 1458 6 A" 1452  
25 A" 1388 -49 A" 1437  
26 A" 1325 35 A" 1290  
27 A" 1126 17 A" 1109  
28 A" 957 -8 A" 965  
29 A" 942 -0 A" 942  
30 A" 910 -23 A" 933  
31 A" 319 -32 A" 351  
32 A" 205 -22 A" 227  
33 A" 62 -13 A" 75  
The calculated vibrational frequencies were scaled by 0.9026

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.