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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

mPW1PW91/aug-cc-pVDZ

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3074 39 A' 3035  
2 A' 3066 34 A' 3031  
3 A' 2952 -14 A' 2966  
4 A' 2949 -15 A' 2964  
5 A' 1749 -22 A' 1771  
6 A' 1412 -48 A' 1460  
7 A' 1397 -43 A' 1440  
8 A' 1385 -45 A' 1430  
9 A' 1325 -50 A' 1375  
10 A' 1233 -15 A' 1248  
11 A' 1153 -6 A' 1159  
12 A' 1049 -11 A' 1060  
13 A' 949 -31 A' 980  
14 A' 837 -7 A' 844  
15 A' 624 -15 A' 639  
16 A' 406 -23 A' 429  
17 A' 273 -30 A' 303  
18 A" 3033 28 A" 3005  
19 A" 3028 34 A" 2994  
20 A" 1401 -59 A" 1460  
21 A" 1393 -37 A" 1430  
22 A" 1119 -68 A" 1187  
23 A" 1008 -28 A" 1036  
24 A" 585 -22 A" 607  
25 A" 175 -12 A" 187  
26 A" 126 -10 A" 136  
27 A" 23 -87 A" 110  
The calculated vibrational frequencies were scaled by 0.9583

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.