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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

CCD/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' 3189 3046   11 A'   3035  
2 A' 3189 3045   14 A'   3031  
3 A' 3075 2937   -29 A'   2966  
4 A' 3074 2936   -28 A'   2964  
5 A' 1893 1808   37 A'   1771  
6 A' 1537 1468   8 A'   1460  
7 A' 1516 1448   8 A'   1440  
8 A' 1506 1438   8 A'   1430  
9 A' 1442 1377   2 A'   1375  
10 A' 1329 1270   22 A'   1248  
11 A' 1244 1189   30 A'   1159  
12 A' 1128 1077   17 A'   1060  
13 A' 1017 972   -8 A'   980  
14 A' 895 854   10 A'   844  
15 A' 664 634   -5 A'   639  
16 A' 435 416   -13 A'   429  
17 A' 299 285   -18 A'   303  
18 A" 3156 3014   9 A"   3005  
19 A" 3149 3007   13 A"   2994  
20 A" 1522 1453   -7 A"   1460  
21 A" 1505 1438   8 A"   1430  
22 A" 1209 1155   -32 A"   1187  
23 A" 1091 1042   6 A"   1036  
24 A" 618 590   -17 A"   607  
25 A" 185 177   -10 A"   187  
26 A" 163 156   20 A"   136  
27 A" 67 64   -46 A"   110  
The calculated vibrational frequencies were scaled by 0.9551

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.