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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3145 60 Ag 3085  
2 Ag 3057 3 Ag 3054  
3 Ag 3046 -8 Ag 3054  
4 Ag 3041 52 Ag 2989  
5 Ag 1635 8 Ag 1627  
6 Ag 1570 -9 Ag 1579  
7 Ag 1392 -8 Ag 1400  
8 Ag 1295 7 Ag 1288  
9 Ag 1273 53 Ag 1220  
10 Ag 1193 1 Ag 1192  
11 Ag 912 -22 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1052 39 Au 1013  
15 Au 979 38 Au 941  
16 Au 923 22 Au 901  
17 Au 697 14 Au 683  
18 Au 250   Au    
19 Au 105 15 Au 90  
20 Bg 1020 32 Bg 988  
21 Bg 943 15 Bg 928  
22 Bg 914 42 Bg 872  
23 Bg 613   Bg    
24 Bg 239 22 Bg 217  
25 Bu 3144 45 Bu 3099  
26 Bu 3057 12 Bu 3045  
27 Bu 3050 31 Bu 3019  
28 Bu 3039 86 Bu 2953  
29 Bu 1622 -7 Bu 1629  
30 Bu 1426 -6 Bu 1432  
31 Bu 1287 -8 Bu 1295  
32 Bu 1252 -3 Bu 1255  
33 Bu 1129 -57 Bu 1186  
34 Bu 945 -18 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9684

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.