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

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 3192 3132   47 Ag   3085  
2 Ag 3098 3040   -14 Ag   3054  
3 Ag 3079 3022   -32 Ag   3054  
4 Ag 3067 3009   20 Ag   2989  
5 Ag 1691 1660   33 Ag   1627  
6 Ag 1630 1599   20 Ag   1579  
7 Ag 1393 1367   -33 Ag   1400  
8 Ag 1283 1259   -29 Ag   1288  
9 Ag 1275 1251   31 Ag   1220  
10 Ag 1207 1184   -8 Ag   1192  
11 Ag 923 906   -28 Ag   934  
12 Ag 441 433   -11 Ag   444  
13 Ag 335 329   -26 Ag   355  
14 Au 1024 1005   -8 Au   1013  
15 Au 928 911   -30 Au   941  
16 Au 873 857   -44 Au   901  
17 Au 692 679   -4 Au   683  
18 Au 259 254    Au      
19 Au 102 100   10 Au   90  
20 Bg 989 970   -18 Bg   988  
21 Bg 891 874   -54 Bg   928  
22 Bg 865 849   -23 Bg   872  
23 Bg 604 593    Bg      
24 Bg 237 233   16 Bg   217  
25 Bu 3192 3132   33 Bu   3099  
26 Bu 3098 3040   -5 Bu   3045  
27 Bu 3081 3023   4 Bu   3019  
28 Bu 3069 3012   59 Bu   2953  
29 Bu 1687 1655   26 Bu   1629  
30 Bu 1425 1398   -34 Bu   1432  
31 Bu 1284 1260   -35 Bu   1295  
32 Bu 1235 1211   -44 Bu   1255  
33 Bu 1168 1146   -40 Bu   1186  
34 Bu 960 942   -21 Bu   963  
35 Bu 523 513   -77 Bu   590  
36 Bu 138 136   -34 Bu   170  
The calculated vibrational frequencies were scaled by 0.9813

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.