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

B97D3/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' 3095 3052   69 A'   2983  
2 A' 3063 3020   37 A'   2983  
3 A' 2994 2953   43 A'   2910  
4 A' 2981 2939   29 A'   2910  
5 A' 2960 2918   34 A'   2884  
6 A' 1736 1712   -4 A'   1716  
7 A' 1472 1451   -9 A'   1460  
8 A' 1438 1418   -4 A'   1422  
9 A' 1418 1398   -15 A'   1413  
10 A' 1385 1365   -8 A'   1373  
11 A' 1348 1329   -17 A'   1346  
12 A' 1334 1315   52 A'   1263  
13 A' 1158 1142   -40 A'   1182  
14 A' 1084 1068   -21 A'   1089  
15 A' 982 968   -29 A'   997  
16 A' 912 899   -40 A'   939  
17 A' 737 727   -33 A'   760  
18 A' 574 566   -24 A'   590  
19 A' 397 392   -21 A'   413  
20 A' 245 242   -18 A'   260  
21 A" 3068 3025   42 A"   2983  
22 A" 3038 2996   13 A"   2983  
23 A" 2985 2943   2 A"   2941  
24 A" 1466 1445   -15 A"   1460  
25 A" 1448 1427   14 A"   1413  
26 A" 1257 1240   -23 A"   1263  
27 A" 1105 1089   -19 A"   1108  
28 A" 928 915   -37 A"   952  
29 A" 734 724   -44 A"   768  
30 A" 459 453   -7 A"   460  
31 A" 198 195   -6 A"   201  
32 A" 92 90   -16 A"   106  
33 A" 61i 61i   -148 A"   87  
The calculated vibrational frequencies were scaled by 0.986

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.