return to home page

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

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

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 2959 -15 A' 2974  
2 A' 2949 -4 A' 2953  
3 A' 2930 -10 A' 2940  
4 A' 2886 10 A' 2876  
5 A' 2815 58 A' 2757  
6 A' 1739 -13 A' 1752  
7 A' 1517 43 A' 1474  
8 A' 1511 62 A' 1449  
9 A' 1433 34 A' 1399  
10 A' 1405 24 A' 1381  
11 A' 1306 -23 A' 1329  
12 A' 1177 -5 A' 1182  
13 A' 1162 24 A' 1138  
14 A' 883 -39 A' 922  
15 A' 811 11 A' 800  
16 A' 517 -115 A' 632  
17 A' 340 -55 A' 395  
18 A' 329 57 A' 272  
19 A' 236 24 A' 212  
20 A" 2947 -43 A" 2990  
21 A" 2935 -47 A" 2982  
22 A" 2882 -3 A" 2885  
23 A" 1501 34 A" 1467  
24 A" 1497 45 A" 1452  
25 A" 1414 -23 A" 1437  
26 A" 1327 37 A" 1290  
27 A" 1124 15 A" 1109  
28 A" 971 6 A" 965  
29 A" 955 13 A" 942  
30 A" 925 -8 A" 933  
31 A" 334 -17 A" 351  
32 A" 217 -10 A" 227  
33 A" 75 0 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.