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

mPW1PW91/3-21G*

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 3205 3043   25 Ag   3018  
2 Ag 3091 2935   5 Ag   2930  
3 Ag 1780 1691   -28 Ag   1719  
4 Ag 1511 1435   11 Ag   1424  
5 Ag 1447 1374   8 Ag   1366  
6 Ag 1276 1212   -62 Ag   1274  
7 Ag 1036 983   -21 Ag   1004  
8 Ag 683 649   -36 Ag   685  
9 Ag 550 523   -91 Ag   614  
10 Ag 380 360   -9 Ag   369  
11 Au 3152 2993   3 Au   2990  
12 Au 1528 1451   30 Au   1421  
13 Au 1013 962   -149 Au   1111  
14 Au 394 374   35 Au   339  
15 Au 122 116           
16 Au 38 36   -12 Au   48  
17 Bg 3152 2993   15 Bg   2978  
18 Bg 1534 1457   33 Bg   1424  
19 Bg 1119 1063   -46 Bg   1109  
20 Bg 686 651   113 Bg   538  
21 Bg 64 61   -179 Bg   240  
22 Bu 3205 3043   32 Bu   3011  
23 Bu 3090 2935   9 Bu   2926  
24 Bu 1774 1685   -33 Bu   1718  
25 Bu 1514 1437   16 Bu   1421  
26 Bu 1446 1373   20 Bu   1353  
27 Bu 1164 1105   -6 Bu   1111  
28 Bu 931 884   -43 Bu   927  
29 Bu 538 511   -23 Bu   534  
30 Bu 253 240   -10 Bu   250  
The calculated vibrational frequencies were scaled by 0.9496

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.