return to home page

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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3103 129 A' 2974  
2 A' 3100 147 A' 2953  
3 A' 3012 72 A' 2940  
4 A' 2947 71 A' 2876  
5 A' 2813 56 A' 2757  
6 A' 1655 -97 A' 1752  
7 A' 1498 24 A' 1474  
8 A' 1497 48 A' 1449  
9 A' 1400 1 A' 1399  
10 A' 1324 -57 A' 1381  
11 A' 1259 -70 A' 1329  
12 A' 1140 -42 A' 1182  
13 A' 1097 -41 A' 1138  
14 A' 887 -35 A' 922  
15 A' 796 -4 A' 800  
16 A' 482 -150 A' 632  
17 A' 311 -84 A' 395  
18 A' 302 30 A' 272  
19 A' 196 -16 A' 212  
20 A" 3102 111 A" 2990  
21 A" 3099 117 A" 2982  
22 A" 2948 63 A" 2885  
23 A" 1492 25 A" 1467  
24 A" 1489 37 A" 1452  
25 A" 1386 -51 A" 1437  
26 A" 1301 11 A" 1290  
27 A" 1086 -23 A" 1109  
28 A" 942 -23 A" 965  
29 A" 906 -36 A" 942  
30 A" 835 -98 A" 933  
31 A" 287 -64 A" 351  
32 A" 186 -41 A" 227  
33 A" 68 -7 A" 75  
The calculated vibrational frequencies were scaled by 0.885

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.