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

MP2=FULL/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 Ag 3242 3054   36 Ag   3018  
2 Ag 3120 2940   10 Ag   2930  
3 Ag 1767 1665   -54 Ag   1719  
4 Ag 1521 1434   10 Ag   1424  
5 Ag 1454 1370   4 Ag   1366  
6 Ag 1346 1268   -6 Ag   1274  
7 Ag 1043 983   -21 Ag   1004  
8 Ag 715 673   -12 Ag   685  
9 Ag 538 507   -107 Ag   614  
10 Ag 372 351   -18 Ag   369  
11 Au 3204 3019   29 Au   2990  
12 Au 1524 1436   15 Au   1421  
13 Au 999 941   -170 Au   1111  
14 Au 353 332   -7 Au   339  
15 Au 127 120           
16 Au 64 60   12 Au   48  
17 Bg 3204 3019   41 Bg   2978  
18 Bg 1527 1439   15 Bg   1424  
19 Bg 1095 1031   -78 Bg   1109  
20 Bg 629 593   55 Bg   538  
21 Bg 128 121   -119 Bg   240  
22 Bu 3242 3055   44 Bu   3011  
23 Bu 3120 2940   14 Bu   2926  
24 Bu 1763 1661   -57 Bu   1718  
25 Bu 1522 1434   13 Bu   1421  
26 Bu 1445 1362   9 Bu   1353  
27 Bu 1174 1106   -5 Bu   1111  
28 Bu 949 895   -32 Bu   927  
29 Bu 546 515   -19 Bu   534  
30 Bu 245 231   -19 Bu   250  
The calculated vibrational frequencies were scaled by 0.9422

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.