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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

MP4/6-31G*

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' 3200 3056   21 A'   3035  
2 A' 3196 3051   20 A'   3031  
3 A' 3084 2944   -22 A'   2966  
4 A' 3082 2943   -21 A'   2964  
5 A' 1797 1716   -55 A'   1771  
6 A' 1539 1470   10 A'   1460  
7 A' 1519 1451   11 A'   1440  
8 A' 1500 1432   2 A'   1430  
9 A' 1438 1373   -2 A'   1375  
10 A' 1304 1246   -2 A'   1248  
11 A' 1222 1167   8 A'   1159  
12 A' 1093 1043   -17 A'   1060  
13 A' 1002 957   -23 A'   980  
14 A' 859 820   -24 A'   844  
15 A' 644 615   -24 A'   639  
16 A' 424 405   -24 A'   429  
17 A' 290 276   -27 A'   303  
18 A" 3171 3028   23 A"   3005  
19 A" 3161 3018   24 A"   2994  
20 A" 1529 1460   -0 A"   1460  
21 A" 1520 1451   21 A"   1430  
22 A" 1190 1137   -50 A"   1187  
23 A" 1083 1034   -2 A"   1036  
24 A" 597 570   -37 A"   607  
25 A" 181 173   -14 A"   187  
26 A" 158 150   14 A"   136  
27 A" 53 50   -60 A"   110  
The calculated vibrational frequencies were scaled by 0.9548

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.