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

PBEPBEultrafine/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 3184 3132   47 Ag   3085  
2 Ag 3097 3046   -8 Ag   3054  
3 Ag 3081 3030   -24 Ag   3054  
4 Ag 3072 3021   32 Ag   2989  
5 Ag 1652 1625   -2 Ag   1627  
6 Ag 1603 1577   -2 Ag   1579  
7 Ag 1407 1384   -16 Ag   1400  
8 Ag 1298 1277   -11 Ag   1288  
9 Ag 1285 1264   44 Ag   1220  
10 Ag 1206 1186   -6 Ag   1192  
11 Ag 927 911   -23 Ag   934  
12 Ag 436 429   -15 Ag   444  
13 Ag 338 332   -23 Ag   355  
14 Au 1029 1012   -1 Au   1013  
15 Au 932 917   -24 Au   941  
16 Au 870 856   -45 Au   901  
17 Au 687 676   -7 Au   683  
18 Au 252 248    Au      
19 Au 101 99   9 Au   90  
20 Bg 992 976   -12 Bg   988  
21 Bg 877 862   -66 Bg   928  
22 Bg 860 846   -26 Bg   872  
23 Bg 599 589    Bg      
24 Bg 231 228   11 Bg   217  
25 Bu 3184 3132   33 Bu   3099  
26 Bu 3097 3046   1 Bu   3045  
27 Bu 3085 3034   15 Bu   3019  
28 Bu 3073 3022   69 Bu   2953  
29 Bu 1655 1628   -1 Bu   1629  
30 Bu 1440 1417   -15 Bu   1432  
31 Bu 1297 1276   -19 Bu   1295  
32 Bu 1253 1232   -23 Bu   1255  
33 Bu 1152 1133   -53 Bu   1186  
34 Bu 962 946   -17 Bu   963  
35 Bu 525 516   -74 Bu   590  
36 Bu 142 139   -31 Bu   170  
The calculated vibrational frequencies were scaled by 0.9835

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.