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Compare vibrational frequencies in CCCBDB for CH3COOCH3 (methyl acetate)

HF/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' 3291 2996   -39 A'   3035  
2 A' 3287 2992   -39 A'   3031  
3 A' 3196 2909   -57 A'   2966  
4 A' 3186 2900   -64 A'   2964  
5 A' 1981 1803   32 A'   1771  
6 A' 1625 1479   19 A'   1460  
7 A' 1613 1468   28 A'   1440  
8 A' 1586 1443   13 A'   1430  
9 A' 1535 1397   22 A'   1375  
10 A' 1414 1287   39 A'   1248  
11 A' 1328 1209   50 A'   1159  
12 A' 1193 1086   26 A'   1060  
13 A' 1072 975   -5 A'   980  
14 A' 943 859   15 A'   844  
15 A' 695 633   -6 A'   639  
16 A' 455 414   -15 A'   429  
17 A' 303 276   -27 A'   303  
18 A" 3268 2975   -30 A"   3005  
19 A" 3246 2954   -40 A"   2994  
20 A" 1612 1467   7 A"   1460  
21 A" 1596 1453   23 A"   1430  
22 A" 1291 1175   -12 A"   1187  
23 A" 1174 1068   32 A"   1036  
24 A" 671 611   4 A"   607  
25 A" 189 172   -15 A"   187  
26 A" 161 147   11 A"   136  
27 A" 91 83   -27 A"   110  
The calculated vibrational frequencies were scaled by 0.9101

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.