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

LSDA/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 3140 3077   59 Ag   3018  
2 Ag 2998 2937   7 Ag   2930  
3 Ag 1709 1674   -45 Ag   1719  
4 Ag 1422 1394   -30 Ag   1424  
5 Ag 1384 1356   -10 Ag   1366  
6 Ag 1310 1284   10 Ag   1274  
7 Ag 1002 981   -23 Ag   1004  
8 Ag 710 696   11 Ag   685  
9 Ag 533 522   -92 Ag   614  
10 Ag 367 360   -9 Ag   369  
11 Au 3070 3007   17 Au   2990  
12 Au 1422 1394   -27 Au   1421  
13 Au 942 923   -188 Au   1111  
14 Au 351 344   5 Au   339  
15 Au 103 101           
16 Au 32i 31i   -79 Au   48  
17 Bg 3070 3008   30 Bg   2978  
18 Bg 1429 1400   -24 Bg   1424  
19 Bg 1052 1030   -79 Bg   1109  
20 Bg 629 616   78 Bg   538  
21 Bg 46 45   -195 Bg   240  
22 Bu 3141 3077   66 Bu   3011  
23 Bu 2998 2937   11 Bu   2926  
24 Bu 1712 1677   -41 Bu   1718  
25 Bu 1425 1396   -25 Bu   1421  
26 Bu 1373 1345   -8 Bu   1353  
27 Bu 1157 1134   23 Bu   1111  
28 Bu 939 920   -7 Bu   927  
29 Bu 534 523   -11 Bu   534  
30 Bu 242 237   -13 Bu   250  
The calculated vibrational frequencies were scaled by 0.9797

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.