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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B3LYP/6-311G*

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' 3162 3056   21 A'   3035  
2 A' 3161 3054   23 A'   3031  
3 A' 3056 2953   -13 A'   2966  
4 A' 3055 2952   -12 A'   2964  
5 A' 1817 1755   -16 A'   1771  
6 A' 1517 1466   6 A'   1460  
7 A' 1491 1441   1 A'   1440  
8 A' 1485 1435   5 A'   1430  
9 A' 1409 1362   -13 A'   1375  
10 A' 1270 1227   -21 A'   1248  
11 A' 1219 1178   19 A'   1159  
12 A' 1076 1040   -20 A'   1060  
13 A' 988 955   -25 A'   980  
14 A' 861 832   -12 A'   844  
15 A' 646 624   -15 A'   639  
16 A' 423 408   -21 A'   429  
17 A' 282 273   -30 A'   303  
18 A" 3126 3021   16 A"   3005  
19 A" 3113 3008   14 A"   2994  
20 A" 1502 1451   -9 A"   1460  
21 A" 1492 1442   12 A"   1430  
22 A" 1183 1143   -44 A"   1187  
23 A" 1074 1037   1 A"   1036  
24 A" 608 588   -19 A"   607  
25 A" 180 174   -13 A"   187  
26 A" 127 122   -14 A"   136  
27 A" 38 37   -73 A"   110  
The calculated vibrational frequencies were scaled by 0.9663

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.