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

MP2/CEP-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' 3184 3023   49 A'   2974  
2 A' 3179 3018   65 A'   2953  
3 A' 3146 2987   47 A'   2940  
4 A' 3077 2922   46 A'   2876  
5 A' 2965 2815   58 A'   2757  
6 A' 1761 1672   -80 A'   1752  
7 A' 1536 1458   -16 A'   1474  
8 A' 1532 1455   6 A'   1449  
9 A' 1450 1376   -23 A'   1399  
10 A' 1424 1352   -29 A'   1381  
11 A' 1335 1267   -62 A'   1329  
12 A' 1216 1154   -28 A'   1182  
13 A' 1200 1140   2 A'   1138  
14 A' 961 912   -10 A'   922  
15 A' 863 819   19 A'   800  
16 A' 541 514   -118 A'   632  
17 A' 349 331   -64 A'   395  
18 A' 331 314   42 A'   272  
19 A' 239 227   15 A'   212  
20 A" 3182 3021   31 A"   2990  
21 A" 3174 3014   32 A"   2982  
22 A" 3077 2921   36 A"   2885  
23 A" 1520 1443   -24 A"   1467  
24 A" 1513 1437   -15 A"   1452  
25 A" 1434 1361   -76 A"   1437  
26 A" 1368 1299   9 A"   1290  
27 A" 1167 1108   -1 A"   1109  
28 A" 1008 957   -8 A"   965  
29 A" 962 914   -28 A"   942  
30 A" 947 899   -34 A"   933  
31 A" 329 312   -39 A"   351  
32 A" 216 205   -22 A"   227  
33 A" 62 59   -16 A"   75  
The calculated vibrational frequencies were scaled by 0.9494

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.