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

MP2=FULL/3-21G*

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 3201 3035   17 Ag   3018  
2 Ag 3103 2941   11 Ag   2930  
3 Ag 1644 1558   -161 Ag   1719  
4 Ag 1550 1469   45 Ag   1424  
5 Ag 1474 1397   31 Ag   1366  
6 Ag 1267 1201   -73 Ag   1274  
7 Ag 1032 978   -26 Ag   1004  
8 Ag 661 626   -59 Ag   685  
9 Ag 545 516   -98 Ag   614  
10 Ag 374 354   -15 Ag   369  
11 Au 3171 3006   16 Au   2990  
12 Au 1573 1491   70 Au   1421  
13 Au 1043 989   -122 Au   1111  
14 Au 388 367   28 Au   339  
15 Au 126 120           
16 Au 74 70   22 Au   48  
17 Bg 3171 3006   28 Bg   2978  
18 Bg 1576 1494   70 Bg   1424  
19 Bg 1132 1073   -36 Bg   1109  
20 Bg 677 642   104 Bg   538  
21 Bg 99 94   -146 Bg   240  
22 Bu 3201 3035   24 Bu   3011  
23 Bu 3103 2941   15 Bu   2926  
24 Bu 1633 1548   -170 Bu   1718  
25 Bu 1554 1473   52 Bu   1421  
26 Bu 1473 1397   44 Bu   1353  
27 Bu 1166 1106   -5 Bu   1111  
28 Bu 914 866   -61 Bu   927  
29 Bu 533 506   -28 Bu   534  
30 Bu 245 233   -17 Bu   250  
The calculated vibrational frequencies were scaled by 0.948

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.