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

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

QCISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3002 28 A' 2974  
2 A' 2999 46 A' 2953  
3 A' 2973 33 A' 2940  
4 A' 2929 53 A' 2876  
5 A' 2778 21 A' 2757  
6 A' 1637 -115 A' 1752  
7 A' 1535 61 A' 1474  
8 A' 1532 83 A' 1449  
9 A' 1436 37 A' 1399  
10 A' 1405 24 A' 1381  
11 A' 1304 -25 A' 1329  
12 A' 1185 3 A' 1182  
13 A' 1157 19 A' 1138  
14 A' 882 -40 A' 922  
15 A' 814 14 A' 800  
16 A' 517 -115 A' 632  
17 A' 336 -59 A' 395  
18 A' 331 59 A' 272  
19 A' 235 23 A' 212  
20 A" 3000 10 A" 2990  
21 A" 2988 6 A" 2982  
22 A" 2926 41 A" 2885  
23 A" 1522 55 A" 1467  
24 A" 1518 66 A" 1452  
25 A" 1419 -18 A" 1437  
26 A" 1343 53 A" 1290  
27 A" 1112 3 A" 1109  
28 A" 967 2 A" 965  
29 A" 956 14 A" 942  
30 A" 928 -5 A" 933  
31 A" 332 -19 A" 351  
32 A" 224 -3 A" 227  
33 A" 76 1 A" 75  
The calculated vibrational frequencies were scaled by 0.9692

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.