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

TPSSh/cc-pVTZ

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 3221 3119   34 Ag   3085  
2 Ag 3134 3035   -19 Ag   3054  
3 Ag 3127 3028   -26 Ag   3054  
4 Ag 3118 3019   30 Ag   2989  
5 Ag 1679 1626   -1 Ag   1627  
6 Ag 1630 1578   -1 Ag   1579  
7 Ag 1440 1395   -5 Ag   1400  
8 Ag 1329 1287   -1 Ag   1288  
9 Ag 1316 1274   54 Ag   1220  
10 Ag 1221 1183   -9 Ag   1192  
11 Ag 941 911   -23 Ag   934  
12 Ag 441 427   -17 Ag   444  
13 Ag 339 328   -27 Ag   355  
14 Au 1061 1027   14 Au   1013  
15 Au 970 940   -1 Au   941  
16 Au 928 899   -2 Au   901  
17 Au 712 690   7 Au   683  
18 Au 255 247    Au      
19 Au 100 97   7 Au   90  
20 Bg 1028 995   7 Bg   988  
21 Bg 932 902   -26 Bg   928  
22 Bg 902 874   2 Bg   872  
23 Bg 617 597    Bg      
24 Bg 229 221   4 Bg   217  
25 Bu 3221 3119   20 Bu   3099  
26 Bu 3135 3035   -10 Bu   3045  
27 Bu 3131 3032   13 Bu   3019  
28 Bu 3118 3020   67 Bu   2953  
29 Bu 1679 1626   -3 Bu   1629  
30 Bu 1474 1428   -4 Bu   1432  
31 Bu 1326 1284   -11 Bu   1295  
32 Bu 1282 1241   -14 Bu   1255  
33 Bu 1157 1120   -66 Bu   1186  
34 Bu 978 947   -16 Bu   963  
35 Bu 529 512   -78 Bu   590  
36 Bu 141 137   -33 Bu   170  
The calculated vibrational frequencies were scaled by 0.9683

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.