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IV.C.1. (XIII.D.1.)

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3186 101 Ag 3085  
2 Ag 3086 32 Ag 3054  
3 Ag 3079 25 Ag 3054  
4 Ag 3044 55 Ag 2989  
5 Ag 1587 -40 Ag 1627  
6 Ag 1564 -15 Ag 1579  
7 Ag 1377 -23 Ag 1400  
8 Ag 1249 -39 Ag 1288  
9 Ag 1245 25 Ag 1220  
10 Ag 1143 -49 Ag 1192  
11 Ag 889 -45 Ag 934  
12 Ag 408 -36 Ag 444  
13 Ag 318 -37 Ag 355  
14 Au 1002 -11 Au 1013  
15 Au 924 -17 Au 941  
16 Au 843 -58 Au 901  
17 Au 654 -29 Au 683  
18 Au 230   Au    
19 Au 88 -2 Au 90  
20 Bg 977 -11 Bg 988  
21 Bg 843 -85 Bg 928  
22 Bg 807 -65 Bg 872  
23 Bg 568   Bg    
24 Bg 201 -16 Bg 217  
25 Bu 3186 87 Bu 3099  
26 Bu 3085 40 Bu 3045  
27 Bu 3079 60 Bu 3019  
28 Bu 3043 90 Bu 2953  
29 Bu 1607 -22 Bu 1629  
30 Bu 1407 -25 Bu 1432  
31 Bu 1254 -41 Bu 1295  
32 Bu 1207 -48 Bu 1255  
33 Bu 1094 -92 Bu 1186  
34 Bu 924 -39 Bu 963  
35 Bu 491 -99 Bu 590  
36 Bu 133 -37 Bu 170  
The calculated vibrational frequencies were scaled by 0.9136

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.