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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

BLYP/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' 3103 3083   48 A'   3035  
2 A' 3076 3056   25 A'   3031  
3 A' 3002 2983   17 A'   2966  
4 A' 2988 2969   5 A'   2964  
5 A' 1697 1686   -85 A'   1771  
6 A' 1519 1509   49 A'   1460  
7 A' 1496 1486   46 A'   1440  
8 A' 1409 1400   -30 A'   1430  
9 A' 1398 1389   14 A'   1375  
10 A' 1164 1156   -92 A'   1248  
11 A' 1144 1136   -23 A'   1159  
12 A' 994 987   -73 A'   1060  
13 A' 924 918   -62 A'   980  
14 A' 752 747   -97 A'   844  
15 A' 603 599   -40 A'   639  
16 A' 409 407   -22 A'   429  
17 A' 287 286   -17 A'   303  
18 A" 3063 3043   38 A"   3005  
19 A" 3054 3034   40 A"   2994  
20 A" 1529 1519   59 A"   1460  
21 A" 1508 1498   68 A"   1430  
22 A" 1109 1102   -85 A"   1187  
23 A" 1061 1054   18 A"   1036  
24 A" 565 561   -46 A"   607  
25 A" 167 166   -21 A"   187  
26 A" 88 87   -49 A"   136  
27 A" 34 33   -77 A"   110  
The calculated vibrational frequencies were scaled by 0.9935

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.