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Compare vibrational frequencies in CCCBDB for C4H6O2 (2,3-Butanedione)

MP2=FULL/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 Ag 3237 3077   59 Ag   3018  
2 Ag 3105 2951   21 Ag   2930  
3 Ag 1765 1678   -41 Ag   1719  
4 Ag 1455 1383   -41 Ag   1424  
5 Ag 1405 1335   -31 Ag   1366  
6 Ag 1313 1248   -26 Ag   1274  
7 Ag 1013 963   -41 Ag   1004  
8 Ag 708 673   -12 Ag   685  
9 Ag 534 507   -107 Ag   614  
10 Ag 367 348   -21 Ag   369  
11 Au 3200 3041   51 Au   2990  
12 Au 1464 1391   -30 Au   1421  
13 Au 959 911   -200 Au   1111  
14 Au 352 335   -4 Au   339  
15 Au 129 123           
16 Au 64 61   13 Au   48  
17 Bg 3200 3041   63 Bg   2978  
18 Bg 1469 1396   -28 Bg   1424  
19 Bg 1068 1015   -94 Bg   1109  
20 Bg 626 595   57 Bg   538  
21 Bg 125 119   -121 Bg   240  
22 Bu 3238 3077   66 Bu   3011  
23 Bu 3105 2951   25 Bu   2926  
24 Bu 1763 1676   -42 Bu   1718  
25 Bu 1455 1383   -38 Bu   1421  
26 Bu 1384 1315   -38 Bu   1353  
27 Bu 1146 1089   -22 Bu   1111  
28 Bu 928 882   -45 Bu   927  
29 Bu 537 510   -24 Bu   534  
30 Bu 242 230   -20 Bu   250  
The calculated vibrational frequencies were scaled by 0.9504

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.