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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

MP2/3-21G*

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' 3220 3063   28 A'   3035  
2 A' 3214 3058   27 A'   3031  
3 A' 3114 2962   -4 A'   2966  
4 A' 3105 2953   -11 A'   2964  
5 A' 1727 1643   -128 A'   1771  
6 A' 1603 1525   65 A'   1460  
7 A' 1573 1496   56 A'   1440  
8 A' 1523 1448   18 A'   1430  
9 A' 1474 1402   27 A'   1375  
10 A' 1257 1195   -53 A'   1248  
11 A' 1204 1145   -14 A'   1159  
12 A' 1077 1025   -35 A'   1060  
13 A' 974 926   -54 A'   980  
14 A' 805 766   -78 A'   844  
15 A' 633 602   -37 A'   639  
16 A' 408 388   -41 A'   429  
17 A' 269 256   -47 A'   303  
18 A" 3185 3030   25 A"   3005  
19 A" 3176 3021   27 A"   2994  
20 A" 1588 1511   51 A"   1460  
21 A" 1582 1505   75 A"   1430  
22 A" 1190 1132   -55 A"   1187  
23 A" 1125 1070   34 A"   1036  
24 A" 596 567   -40 A"   607  
25 A" 174 165   -22 A"   187  
26 A" 102 97   -39 A"   136  
27 A" 91 86   -24 A"   110  
The calculated vibrational frequencies were scaled by 0.9513

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.