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IV.C.1. (XIII.D.1.)

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

MP2=FULL/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3077 59 Ag 3018  
2 Ag 2951 21 Ag 2930  
3 Ag 1678 -41 Ag 1719  
4 Ag 1383 -41 Ag 1424  
5 Ag 1335 -31 Ag 1366  
6 Ag 1248 -26 Ag 1274  
7 Ag 963 -41 Ag 1004  
8 Ag 673 -12 Ag 685  
9 Ag 507 -107 Ag 614  
10 Ag 348 -21 Ag 369  
11 Au 3041 51 Au 2990  
12 Au 1391 -30 Au 1421  
13 Au 911 -200 Au 1111  
14 Au 335 -4 Au 339  
15 Au 123        
16 Au 61 13 Au 48  
17 Bg 3041 63 Bg 2978  
18 Bg 1396 -28 Bg 1424  
19 Bg 1015 -94 Bg 1109  
20 Bg 595 57 Bg 538  
21 Bg 119 -121 Bg 240  
22 Bu 3077 66 Bu 3011  
23 Bu 2951 25 Bu 2926  
24 Bu 1676 -42 Bu 1718  
25 Bu 1383 -38 Bu 1421  
26 Bu 1315 -38 Bu 1353  
27 Bu 1089 -22 Bu 1111  
28 Bu 882 -45 Bu 927  
29 Bu 510 -24 Bu 534  
30 Bu 230 -20 Bu 250  
The calculated vibrational frequencies were scaled by 0.9504

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.