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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

mPW1PW91/6-31G*

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' 3221 3055   20 A'   3035  
2 A' 3213 3047   16 A'   3031  
3 A' 3100 2940   -26 A'   2966  
4 A' 3099 2938   -26 A'   2964  
5 A' 1874 1777   6 A'   1771  
6 A' 1531 1451   -9 A'   1460  
7 A' 1505 1427   -13 A'   1440  
8 A' 1500 1422   -8 A'   1430  
9 A' 1427 1353   -22 A'   1375  
10 A' 1319 1250   2 A'   1248  
11 A' 1227 1164   5 A'   1159  
12 A' 1114 1057   -3 A'   1060  
13 A' 1009 956   -24 A'   980  
14 A' 886 840   -4 A'   844  
15 A' 656 622   -17 A'   639  
16 A' 425 403   -26 A'   429  
17 A' 286 271   -32 A'   303  
18 A" 3181 3016   11 A"   3005  
19 A" 3173 3009   15 A"   2994  
20 A" 1519 1440   -20 A"   1460  
21 A" 1507 1429   -1 A"   1430  
22 A" 1194 1132   -55 A"   1187  
23 A" 1080 1024   -12 A"   1036  
24 A" 612 580   -27 A"   607  
25 A" 184 174   -13 A"   187  
26 A" 132 126   -10 A"   136  
27 A" 53 50   -60 A"   110  
The calculated vibrational frequencies were scaled by 0.9483

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.