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

QCISD/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' 3194 3007   33 A'   2974  
2 A' 3184 2997   44 A'   2953  
3 A' 3140 2956   16 A'   2940  
4 A' 3102 2920   44 A'   2876  
5 A' 2963 2790   33 A'   2757  
6 A' 1829 1721   -31 A'   1752  
7 A' 1568 1476   2 A'   1474  
8 A' 1562 1471   22 A'   1449  
9 A' 1477 1390   -9 A'   1399  
10 A' 1457 1371   -10 A'   1381  
11 A' 1361 1281   -48 A'   1329  
12 A' 1226 1154   -28 A'   1182  
13 A' 1214 1143   5 A'   1138  
14 A' 960 904   -18 A'   922  
15 A' 868 817   17 A'   800  
16 A' 552 519   -113 A'   632  
17 A' 358 337   -58 A'   395  
18 A' 337 318   46 A'   272  
19 A' 241 227   15 A'   212  
20 A" 3192 3005   15 A"   2990  
21 A" 3178 2992   10 A"   2982  
22 A" 3099 2918   33 A"   2885  
23 A" 1551 1460   -7 A"   1467  
24 A" 1547 1456   4 A"   1452  
25 A" 1456 1370   -67 A"   1437  
26 A" 1394 1312   22 A"   1290  
27 A" 1177 1108   -1 A"   1109  
28 A" 1015 956   -9 A"   965  
29 A" 977 920   -22 A"   942  
30 A" 956 900   -33 A"   933  
31 A" 334 314   -37 A"   351  
32 A" 220 207   -20 A"   227  
33 A" 57 54   -21 A"   75  
The calculated vibrational frequencies were scaled by 0.9414

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.