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

wB97X-D/cc-pVDZ

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' 3196 3045   62 A'   2983  
2 A' 3163 3013   30 A'   2983  
3 A' 3080 2934   24 A'   2910  
4 A' 3068 2923   13 A'   2910  
5 A' 3053 2908   24 A'   2884  
6 A' 1839 1752   36 A'   1716  
7 A' 1503 1431   -29 A'   1460  
8 A' 1473 1403   -19 A'   1422  
9 A' 1455 1386   -27 A'   1413  
10 A' 1425 1358   -15 A'   1373  
11 A' 1405 1338   -8 A'   1346  
12 A' 1381 1316   53 A'   1263  
13 A' 1202 1145   -37 A'   1182  
14 A' 1118 1065   -24 A'   1089  
15 A' 1016 968   -29 A'   997  
16 A' 955 910   -29 A'   939  
17 A' 777 740   -20 A'   760  
18 A' 596 568   -22 A'   590  
19 A' 410 391   -22 A'   413  
20 A' 248 236   -24 A'   260  
21 A" 3169 3018   35 A"   2983  
22 A" 3141 2993   10 A"   2983  
23 A" 3091 2945   4 A"   2941  
24 A" 1498 1427   -33 A"   1460  
25 A" 1483 1413   0 A"   1413  
26 A" 1284 1223   -40 A"   1263  
27 A" 1131 1077   -31 A"   1108  
28 A" 948 903   -49 A"   952  
29 A" 745 710   -58 A"   768  
30 A" 463 441   -19 A"   460  
31 A" 168 160   -41 A"   201  
32 A" 43i 41i   -147 A"   106  
33 A" 133i 126i   -213 A"   87  
The calculated vibrational frequencies were scaled by 0.9526

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.