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Compare vibrational frequencies in CCCBDB for CH3COCH3 (Acetone)

HF/aug-cc-pVDZ

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 3294 3000   -19 A1   3019  
2 A 3230 2941   4 A1   2937  
3 A 3177 2893   1162 A1   1731  
4 A 1969 1793   358 A1   1435  
5 A 1564 1424   60 A1   1364  
6 A 1562 1422   356 A1   1066  
7 A 1498 1364   587 A1   777  
8 A 1167 1062   677 A1   385  
9 A 953 867   -2096 A2   2963  
10 A 846 771   -655 A2   1426  
11 A 402 366   -511 A2   877  
12 A 39 35   -42 A2   77  
13 B 3293 2998   26 B1   2972  
14 B 3239 2950   1496 B1   1454  
15 B 3169 2885   1794 B1   1091  
16 B 1586 1445   961 B1   484  
17 B 1555 1416   1291 B1   125  
18 B 1515 1379   -1640 B2   3019  
19 B 1336 1216   -1721 B2   2937  
20 B 1211 1103   -307 B2   1410  
21 B 967 880   -484 B2   1364  
22 B 572 521   -695 B2   1216  
23 B 531 484   -407 B2   891  
24 B 153 140   -390 B2   530  
The calculated vibrational frequencies were scaled by 0.9106

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.