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Compare vibrational frequencies in CCCBDB for CH3CH2CHO (Propanal)

B3LYP/SDD

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' 3147 3026   45 A'   2981  
2 A' 3058 2939   35 A'   2904  
3 A' 3024 2907   12 A'   2895  
4 A' 2949 2835   26 A'   2809  
5 A' 1704 1638   -105 A'   1743  
6 A' 1523 1464   4 A'   1460  
7 A' 1481 1423   7 A'   1416  
8 A' 1445 1389   -1 A'   1390  
9 A' 1419 1364   -12 A'   1376  
10 A' 1370 1317   -18 A'   1335  
11 A' 1122 1078   -15 A'   1093  
12 A' 1032 992   -1 A'   993  
13 A' 857 824   -24 A'   848  
14 A' 666 640   -28 A'   668  
15 A' 249 239   -32 A'   271  
16 A" 3153 3031   39 A"   2992  
17 A" 3060 2941   -1 A"   2942  
18 A" 1515 1456   5 A"   1451  
19 A" 1279 1229   -21 A"   1250  
20 A" 1149 1104   -14 A"   1118  
21 A" 904 869   -23 A"   892  
22 A" 689 663   3 A"   660  
23 A" 210 202   -18 A"   220  
24 A" 111 107   -28 A"   135  
The calculated vibrational frequencies were scaled by 0.9613

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.