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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B3LYP/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' 3157 3052   17 A'   3035  
2 A' 3150 3045   14 A'   3031  
3 A' 3052 2950   -16 A'   2966  
4 A' 3049 2947   -17 A'   2964  
5 A' 1805 1745   -26 A'   1771  
6 A' 1501 1451   -9 A'   1460  
7 A' 1475 1426   -14 A'   1440  
8 A' 1472 1423   -7 A'   1430  
9 A' 1398 1352   -23 A'   1375  
10 A' 1265 1223   -25 A'   1248  
11 A' 1210 1169   10 A'   1159  
12 A' 1071 1035   -25 A'   1060  
13 A' 984 951   -29 A'   980  
14 A' 856 827   -17 A'   844  
15 A' 644 622   -17 A'   639  
16 A' 424 409   -20 A'   429  
17 A' 282 272   -31 A'   303  
18 A" 3118 3013   8 A"   3005  
19 A" 3109 3005   11 A"   2994  
20 A" 1485 1436   -24 A"   1460  
21 A" 1478 1429   -1 A"   1430  
22 A" 1176 1136   -51 A"   1187  
23 A" 1069 1033   -3 A"   1036  
24 A" 610 589   -18 A"   607  
25 A" 178 172   -15 A"   187  
26 A" 128 124   -12 A"   136  
27 A" 45 44   -66 A"   110  
The calculated vibrational frequencies were scaled by 0.9666

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.