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Compare vibrational frequencies in CCCBDB for CH3OCHO (methyl formate)

B3PW91/cc-pVDZ

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 3077   32 A'   3045  
2 A' 3060 2953   -16 A'   2969  
3 A' 3044 2938   -5 A'   2943  
4 A' 1838 1774   20 A'   1754  
5 A' 1467 1416   -38 A'   1454  
6 A' 1444 1394   -51 A'   1445  
7 A' 1381 1333   -38 A'   1371  
8 A' 1240 1197   -10 A'   1207  
9 A' 1178 1137   -29 A'   1166  
10 A' 961 928   3 A'   925  
11 A' 778 751   -16 A'   767  
12 A' 301 290   -28 A'   318  
13 A" 3149 3039   27 A"   3012  
14 A" 1452 1401   -42 A"   1443  
15 A" 1159 1119   -49 A"   1168  
16 A" 1034 997   -35 A"   1032  
17 A" 348 336   4 A"   332  
18 A" 108 104   -26 A"   130  
The calculated vibrational frequencies were scaled by 0.965

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.