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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

mPW1PW91/cc-pVTZ

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' 3192 3061   26 A'   3035  
2 A' 3178 3048   17 A'   3031  
3 A' 3077 2951   -15 A'   2966  
4 A' 3070 2944   -20 A'   2964  
5 A' 1841 1766   -5 A'   1771  
6 A' 1502 1441   -19 A'   1460  
7 A' 1479 1418   -22 A'   1440  
8 A' 1469 1410   -20 A'   1430  
9 A' 1398 1341   -34 A'   1375  
10 A' 1293 1240   -8 A'   1248  
11 A' 1216 1166   7 A'   1159  
12 A' 1099 1054   -6 A'   1060  
13 A' 996 956   -24 A'   980  
14 A' 877 841   -3 A'   844  
15 A' 654 627   -12 A'   639  
16 A' 426 408   -21 A'   429  
17 A' 285 273   -30 A'   303  
18 A" 3145 3017   12 A"   3005  
19 A" 3144 3016   22 A"   2994  
20 A" 1485 1425   -35 A"   1460  
21 A" 1476 1416   -14 A"   1430  
22 A" 1182 1134   -53 A"   1187  
23 A" 1069 1025   -11 A"   1036  
24 A" 614 589   -18 A"   607  
25 A" 181 173   -14 A"   187  
26 A" 133 127   -9 A"   136  
27 A" 48 46   -64 A"   110  
The calculated vibrational frequencies were scaled by 0.9592

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.