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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

MP2/6-31G*

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' 3257 3071   36 A'   3035  
2 A' 3251 3066   35 A'   3031  
3 A' 3131 2953   -13 A'   2966  
4 A' 3129 2951   -13 A'   2964  
5 A' 1834 1729   -42 A'   1771  
6 A' 1560 1471   11 A'   1460  
7 A' 1537 1449   9 A'   1440  
8 A' 1520 1434   4 A'   1430  
9 A' 1454 1371   -4 A'   1375  
10 A' 1322 1247   -1 A'   1248  
11 A' 1237 1166   7 A'   1159  
12 A' 1109 1046   -14 A'   1060  
13 A' 1017 959   -21 A'   980  
14 A' 875 825   -19 A'   844  
15 A' 653 616   -23 A'   639  
16 A' 429 405   -24 A'   429  
17 A' 292 275   -28 A'   303  
18 A" 3227 3043   38 A"   3005  
19 A" 3216 3032   38 A"   2994  
20 A" 1550 1462   2 A"   1460  
21 A" 1538 1450   20 A"   1430  
22 A" 1206 1137   -50 A"   1187  
23 A" 1097 1034   -2 A"   1036  
24 A" 608 573   -34 A"   607  
25 A" 184 173   -14 A"   187  
26 A" 155 146   10 A"   136  
27 A" 72 68   -42 A"   110  
The calculated vibrational frequencies were scaled by 0.943

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.