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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

wB97X-D/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' 3194 3055   20 A'   3035  
2 A' 3179 3041   10 A'   3031  
3 A' 3081 2947   -19 A'   2966  
4 A' 3068 2935   -29 A'   2964  
5 A' 1836 1756   -15 A'   1771  
6 A' 1497 1432   -28 A'   1460  
7 A' 1482 1418   -22 A'   1440  
8 A' 1468 1405   -25 A'   1430  
9 A' 1401 1340   -35 A'   1375  
10 A' 1300 1244   -4 A'   1248  
11 A' 1223 1170   11 A'   1159  
12 A' 1102 1054   -6 A'   1060  
13 A' 998 955   -25 A'   980  
14 A' 877 839   -5 A'   844  
15 A' 654 625   -14 A'   639  
16 A' 430 411   -18 A'   429  
17 A' 290 277   -26 A'   303  
18 A" 3153 3016   11 A"   3005  
19 A" 3144 3008   14 A"   2994  
20 A" 1492 1427   -33 A"   1460  
21 A" 1476 1412   -18 A"   1430  
22 A" 1175 1124   -63 A"   1187  
23 A" 1065 1019   -17 A"   1036  
24 A" 608 582   -25 A"   607  
25 A" 176 169   -18 A"   187  
26 A" 101 97   -39 A"   136  
27 A" 142i 136i   -246 A"   110  
The calculated vibrational frequencies were scaled by 0.9566

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.