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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

B1B95/6-31G

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' 3231 3081   46 A'   3035  
2 A' 3218 3069   38 A'   3031  
3 A' 3093 2950   -16 A'   2966  
4 A' 3091 2948   -16 A'   2964  
5 A' 1763 1682   -89 A'   1771  
6 A' 1536 1465   5 A'   1460  
7 A' 1511 1441   1 A'   1440  
8 A' 1493 1424   -6 A'   1430  
9 A' 1442 1376   1 A'   1375  
10 A' 1299 1239   -9 A'   1248  
11 A' 1207 1151   -8 A'   1159  
12 A' 1076 1026   -34 A'   1060  
13 A' 1001 955   -25 A'   980  
14 A' 840 801   -43 A'   844  
15 A' 646 616   -23 A'   639  
16 A' 419 399   -30 A'   429  
17 A' 277 265   -38 A'   303  
18 A" 3183 3036   31 A"   3005  
19 A" 3170 3023   29 A"   2994  
20 A" 1523 1452   -8 A"   1460  
21 A" 1516 1446   16 A"   1430  
22 A" 1171 1117   -70 A"   1187  
23 A" 1093 1043   7 A"   1036  
24 A" 596 569   -38 A"   607  
25 A" 184 175   -12 A"   187  
26 A" 127 121   -15 A"   136  
27 A" 57 54   -56 A"   110  
The calculated vibrational frequencies were scaled by 0.9537

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.