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

MP2/aug-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' 3199 3048   65 A'   2983  
2 A' 3173 3024   41 A'   2983  
3 A' 3084 2939   29 A'   2910  
4 A' 3073 2929   19 A'   2910  
5 A' 3061 2916   32 A'   2884  
6 A' 1752 1670   -46 A'   1716  
7 A' 1518 1446   -14 A'   1460  
8 A' 1483 1414   -8 A'   1422  
9 A' 1465 1396   -17 A'   1413  
10 A' 1422 1355   -18 A'   1373  
11 A' 1400 1334   -12 A'   1346  
12 A' 1377 1312   49 A'   1263  
13 A' 1204 1147   -35 A'   1182  
14 A' 1120 1068   -21 A'   1089  
15 A' 1016 968   -29 A'   997  
16 A' 954 909   -30 A'   939  
17 A' 779 742   -18 A'   760  
18 A' 589 562   -28 A'   590  
19 A' 402 383   -30 A'   413  
20 A' 248 237   -23 A'   260  
21 A" 3177 3027   44 A"   2983  
22 A" 3153 3005   22 A"   2983  
23 A" 3103 2956   15 A"   2941  
24 A" 1513 1442   -18 A"   1460  
25 A" 1498 1427   14 A"   1413  
26 A" 1295 1234   -29 A"   1263  
27 A" 1136 1083   -25 A"   1108  
28 A" 958 913   -39 A"   952  
29 A" 757 721   -47 A"   768  
30 A" 470 448   -12 A"   460  
31 A" 214 204   3 A"   201  
32 A" 106 101   -5 A"   106  
33 A" 18i 18i   -105 A"   87  
The calculated vibrational frequencies were scaled by 0.9529

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.