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Compare vibrational frequencies in CCCBDB for CH3COCH2CH3 (2-Butanone)

wB97X-D/cc-pVTZ

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' 3179 3039   56 A'   2983  
2 A' 3147 3008   25 A'   2983  
3 A' 3071 2936   26 A'   2910  
4 A' 3061 2926   16 A'   2910  
5 A' 3048 2914   30 A'   2884  
6 A' 1837 1756   40 A'   1716  
7 A' 1497 1431   -29 A'   1460  
8 A' 1468 1404   -18 A'   1422  
9 A' 1448 1384   -29 A'   1413  
10 A' 1417 1355   -18 A'   1373  
11 A' 1396 1335   -11 A'   1346  
12 A' 1376 1315   52 A'   1263  
13 A' 1201 1148   -34 A'   1182  
14 A' 1116 1067   -22 A'   1089  
15 A' 1013 969   -28 A'   997  
16 A' 951 909   -30 A'   939  
17 A' 773 739   -21 A'   760  
18 A' 597 571   -19 A'   590  
19 A' 409 391   -22 A'   413  
20 A' 249 238   -22 A'   260  
21 A" 3151 3012   29 A"   2983  
22 A" 3127 2990   7 A"   2983  
23 A" 3079 2944   3 A"   2941  
24 A" 1492 1426   -34 A"   1460  
25 A" 1477 1412   -1 A"   1413  
26 A" 1285 1228   -35 A"   1263  
27 A" 1131 1081   -27 A"   1108  
28 A" 945 903   -49 A"   952  
29 A" 740 707   -61 A"   768  
30 A" 461 441   -19 A"   460  
31 A" 155 148   -53 A"   201  
32 A" 62i 59i   -165 A"   106  
33 A" 141i 135i   -222 A"   87  
The calculated vibrational frequencies were scaled by 0.956

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.