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

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

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3029 -56 Ag 3085  
2 Ag 2944 -110 Ag 3054  
3 Ag 2936 -118 Ag 3054  
4 Ag 2923 -66 Ag 2989  
5 Ag 1551 -76 Ag 1627  
6 Ag 1522 -57 Ag 1579  
7 Ag 1371 -29 Ag 1400  
8 Ag 1269 -19 Ag 1288  
9 Ag 1243 23 Ag 1220  
10 Ag 1155 -37 Ag 1192  
11 Ag 901 -33 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 982 -31 Au 1013  
15 Au 892 -49 Au 941  
16 Au 856 -45 Au 901  
17 Au 659 -24 Au 683  
18 Au 238   Au    
19 Au 94 4 Au 90  
20 Bg 951 -37 Bg 988  
21 Bg 863 -65 Bg 928  
22 Bg 830 -42 Bg 872  
23 Bg 570   Bg    
24 Bg 215 -2 Bg 217  
25 Bu 3029 -70 Bu 3099  
26 Bu 2944 -101 Bu 3045  
27 Bu 2942 -77 Bu 3019  
28 Bu 2926 -27 Bu 2953  
29 Bu 1561 -68 Bu 1629  
30 Bu 1401 -31 Bu 1432  
31 Bu 1262 -33 Bu 1295  
32 Bu 1229 -26 Bu 1255  
33 Bu 1096 -90 Bu 1186  
34 Bu 933 -30 Bu 963  
35 Bu 523 -67 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9535

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.