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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/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 3317 2995   -24 A1   3019  
2 A 3251 2936   -1 A1   2937  
3 A 3198 2887   1156 A1   1731  
4 A 1914 1728   293 A1   1435  
5 A 1625 1467   103 A1   1364  
6 A 1625 1467   401 A1   1066  
7 A 1574 1421   644 A1   777  
8 A 1212 1095   710 A1   385  
9 A 1022 923   -2040 A2   2963  
10 A 856 773   -653 A2   1426  
11 A 412 372   -505 A2   877  
12 A 71 64   -13 A2   77  
13 B 3316 2994   22 B1   2972  
14 B 3260 2943   1489 B1   1454  
15 B 3191 2881   1790 B1   1091  
16 B 1644 1484   1000 B1   484  
17 B 1620 1463   1338 B1   125  
18 B 1567 1415   -1604 B2   3019  
19 B 1380 1246   -1691 B2   2937  
20 B 1261 1139   -271 B2   1410  
21 B 1022 923   -441 B2   1364  
22 B 577 521   -695 B2   1216  
23 B 540 488   -403 B2   891  
24 B 145 131   -399 B2   530  
The calculated vibrational frequencies were scaled by 0.9029

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.