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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

M06-2X/3-21G*

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' 3198 3029   -6 A'   3035  
2 A' 3189 3021   -10 A'   3031  
3 A' 3081 2918   -48 A'   2966  
4 A' 3066 2904   -60 A'   2964  
5 A' 1829 1733   -38 A'   1771  
6 A' 1571 1488   28 A'   1460  
7 A' 1527 1446   6 A'   1440  
8 A' 1507 1427   -3 A'   1430  
9 A' 1442 1366   -9 A'   1375  
10 A' 1291 1223   -25 A'   1248  
11 A' 1203 1139   -20 A'   1159  
12 A' 1097 1039   -21 A'   1060  
13 A' 1001 949   -31 A'   980  
14 A' 845 800   -44 A'   844  
15 A' 648 614   -25 A'   639  
16 A' 408 386   -43 A'   429  
17 A' 272 257   -46 A'   303  
18 A" 3145 2979   -26 A"   3005  
19 A" 3126 2961   -33 A"   2994  
20 A" 1552 1470   10 A"   1460  
21 A" 1535 1454   24 A"   1430  
22 A" 1185 1122   -65 A"   1187  
23 A" 1103 1045   9 A"   1036  
24 A" 602 570   -37 A"   607  
25 A" 167 158   -29 A"   187  
26 A" 30i 28i   -164 A"   136  
27 A" 89i 84i   -194 A"   110  
The calculated vibrational frequencies were scaled by 0.9472

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.