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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

mPW1PW91/6-31G

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' 3241 3068   33 A'   3035  
2 A' 3228 3055   24 A'   3031  
3 A' 3104 2938   -28 A'   2966  
4 A' 3100 2934   -30 A'   2964  
5 A' 1771 1677   -94 A'   1771  
6 A' 1544 1462   2 A'   1460  
7 A' 1519 1438   -2 A'   1440  
8 A' 1501 1421   -9 A'   1430  
9 A' 1452 1375   -0 A'   1375  
10 A' 1307 1237   -11 A'   1248  
11 A' 1215 1150   -9 A'   1159  
12 A' 1085 1027   -33 A'   1060  
13 A' 1008 954   -26 A'   980  
14 A' 844 799   -45 A'   844  
15 A' 650 616   -23 A'   639  
16 A' 421 399   -30 A'   429  
17 A' 270 256   -47 A'   303  
18 A" 3197 3027   22 A"   3005  
19 A" 3180 3010   16 A"   2994  
20 A" 1531 1449   -11 A"   1460  
21 A" 1524 1443   13 A"   1430  
22 A" 1178 1115   -72 A"   1187  
23 A" 1102 1043   7 A"   1036  
24 A" 601 569   -38 A"   607  
25 A" 183 173   -14 A"   187  
26 A" 96 91   -45 A"   136  
27 A" 53 50   -60 A"   110  
The calculated vibrational frequencies were scaled by 0.9466

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.