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

B2PLYP/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' 3162 3002   28 A'   2974  
2 A' 3153 2993   40 A'   2953  
3 A' 3110 2952   12 A'   2940  
4 A' 3078 2922   46 A'   2876  
5 A' 2912 2764   7 A'   2757  
6 A' 1812 1720   -32 A'   1752  
7 A' 1560 1481   7 A'   1474  
8 A' 1553 1474   25 A'   1449  
9 A' 1467 1392   -7 A'   1399  
10 A' 1445 1371   -10 A'   1381  
11 A' 1346 1278   -51 A'   1329  
12 A' 1212 1151   -31 A'   1182  
13 A' 1204 1143   5 A'   1138  
14 A' 943 895   -27 A'   922  
15 A' 861 817   17 A'   800  
16 A' 548 520   -112 A'   632  
17 A' 356 338   -57 A'   395  
18 A' 335 318   46 A'   272  
19 A' 237 225   13 A'   212  
20 A" 3161 3001   11 A"   2990  
21 A" 3148 2988   6 A"   2982  
22 A" 3076 2920   35 A"   2885  
23 A" 1541 1463   -4 A"   1467  
24 A" 1538 1460   8 A"   1452  
25 A" 1444 1371   -66 A"   1437  
26 A" 1380 1310   20 A"   1290  
27 A" 1159 1100   -9 A"   1109  
28 A" 1004 953   -12 A"   965  
29 A" 973 924   -18 A"   942  
30 A" 952 904   -29 A"   933  
31 A" 332 315   -36 A"   351  
32 A" 216 205   -22 A"   227  
33 A" 62 59   -16 A"   75  
The calculated vibrational frequencies were scaled by 0.9492

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.