return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

MP2=FULL/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' 3228 3065   30 A'   3035  
2 A' 3224 3061   30 A'   3031  
3 A' 3119 2961   -5 A'   2966  
4 A' 3115 2958   -6 A'   2964  
5 A' 1821 1729   -42 A'   1771  
6 A' 1534 1456   -4 A'   1460  
7 A' 1500 1424   -16 A'   1440  
8 A' 1494 1418   -12 A'   1430  
9 A' 1414 1342   -33 A'   1375  
10 A' 1302 1236   -12 A'   1248  
11 A' 1225 1163   4 A'   1159  
12 A' 1104 1049   -11 A'   1060  
13 A' 1006 955   -25 A'   980  
14 A' 876 831   -13 A'   844  
15 A' 657 624   -15 A'   639  
16 A' 430 408   -21 A'   429  
17 A' 294 279   -24 A'   303  
18 A" 3192 3031   26 A"   3005  
19 A" 3190 3028   34 A"   2994  
20 A" 1519 1442   -18 A"   1460  
21 A" 1507 1431   1 A"   1430  
22 A" 1199 1139   -48 A"   1187  
23 A" 1077 1023   -13 A"   1036  
24 A" 622 590   -17 A"   607  
25 A" 186 177   -10 A"   187  
26 A" 170 162   26 A"   136  
27 A" 69 66   -44 A"   110  
The calculated vibrational frequencies were scaled by 0.9494

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.