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

B3LYP/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' 3131 3012   38 A'   2974  
2 A' 3122 3003   50 A'   2953  
3 A' 3074 2957   17 A'   2940  
4 A' 3044 2929   53 A'   2876  
5 A' 2917 2806   49 A'   2757  
6 A' 1733 1667   -85 A'   1752  
7 A' 1553 1494   20 A'   1474  
8 A' 1548 1489   40 A'   1449  
9 A' 1468 1412   13 A'   1399  
10 A' 1435 1381   -0 A'   1381  
11 A' 1352 1301   -28 A'   1329  
12 A' 1209 1163   -19 A'   1182  
13 A' 1209 1163   25 A'   1138  
14 A' 931 896   -26 A'   922  
15 A' 859 826   26 A'   800  
16 A' 547 526   -106 A'   632  
17 A' 361 347   -48 A'   395  
18 A' 340 327   55 A'   272  
19 A' 229 221   9 A'   212  
20 A" 3129 3010   20 A"   2990  
21 A" 3115 2996   14 A"   2982  
22 A" 3041 2926   41 A"   2885  
23 A" 1537 1479   12 A"   1467  
24 A" 1534 1475   23 A"   1452  
25 A" 1448 1393   -44 A"   1437  
26 A" 1373 1321   31 A"   1290  
27 A" 1143 1100   -9 A"   1109  
28 A" 999 961   -4 A"   965  
29 A" 979 942   -0 A"   942  
30 A" 958 921   -12 A"   933  
31 A" 336 323   -28 A"   351  
32 A" 213 205   -22 A"   227  
33 A" 61 59   -16 A"   75  
The calculated vibrational frequencies were scaled by 0.962

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.