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

BLYP/6-31G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3045 3021   47 A'   2974  
2 A' 3036 3013   60 A'   2953  
3 A' 2991 2968   28 A'   2940  
4 A' 2969 2946   70 A'   2876  
5 A' 2735 2714   -43 A'   2757  
6 A' 1751 1738   -14 A'   1752  
7 A' 1489 1477   3 A'   1474  
8 A' 1481 1470   21 A'   1449  
9 A' 1401 1390   -9 A'   1399  
10 A' 1383 1373   -8 A'   1381  
11 A' 1278 1268   -61 A'   1329  
12 A' 1152 1143   -39 A'   1182  
13 A' 1141 1132   -6 A'   1138  
14 A' 880 873   -49 A'   922  
15 A' 820 814   14 A'   800  
16 A' 525 521   -111 A'   632  
17 A' 348 345   -50 A'   395  
18 A' 323 320   48 A'   272  
19 A' 225 223   11 A'   212  
20 A" 3044 3020   30 A"   2990  
21 A" 3030 3007   25 A"   2982  
22 A" 2966 2943   58 A"   2885  
23 A" 1469 1458   -9 A"   1467  
24 A" 1467 1456   4 A"   1452  
25 A" 1374 1364   -73 A"   1437  
26 A" 1314 1304   14 A"   1290  
27 A" 1094 1086   -23 A"   1109  
28 A" 952 944   -21 A"   965  
29 A" 930 923   -19 A"   942  
30 A" 911 904   -29 A"   933  
31 A" 320 317   -34 A"   351  
32 A" 211 209   -18 A"   227  
33 A" 63 63   -12 A"   75  
The calculated vibrational frequencies were scaled by 0.9923

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.