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Compare vibrational frequencies in CCCBDB for C6H8 ((E)-hexa-1,3,5-triene)

LSDA/6-31G(2df,p)

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 3185 3134   49 Ag   3085  
2 Ag 3087 3038   -16 Ag   3054  
3 Ag 3074 3025   -29 Ag   3054  
4 Ag 3060 3011   22 Ag   2989  
5 Ag 1680 1653   26 Ag   1627  
6 Ag 1618 1592   13 Ag   1579  
7 Ag 1372 1350   -50 Ag   1400  
8 Ag 1264 1244   -44 Ag   1288  
9 Ag 1259 1239   19 Ag   1220  
10 Ag 1196 1177   -15 Ag   1192  
11 Ag 911 896   -38 Ag   934  
12 Ag 441 434   -10 Ag   444  
13 Ag 331 326   -29 Ag   355  
14 Au 1027 1011   -2 Au   1013  
15 Au 936 921   -20 Au   941  
16 Au 881 867   -34 Au   901  
17 Au 696 685   2 Au   683  
18 Au 261 256    Au      
19 Au 102 100   10 Au   90  
20 Bg 994 978   -10 Bg   988  
21 Bg 898 884   -44 Bg   928  
22 Bg 873 859   -13 Bg   872  
23 Bg 609 599    Bg      
24 Bg 237 233   16 Bg   217  
25 Bu 3185 3134   35 Bu   3099  
26 Bu 3087 3038   -7 Bu   3045  
27 Bu 3075 3026   7 Bu   3019  
28 Bu 3063 3014   61 Bu   2953  
29 Bu 1673 1647   18 Bu   1629  
30 Bu 1401 1379   -53 Bu   1432  
31 Bu 1269 1249   -46 Bu   1295  
32 Bu 1217 1197   -58 Bu   1255  
33 Bu 1157 1138   -48 Bu   1186  
34 Bu 951 935   -28 Bu   963  
35 Bu 518 509   -81 Bu   590  
36 Bu 136 134   -36 Bu   170  
The calculated vibrational frequencies were scaled by 0.984

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.