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

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

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3133 48 Ag 3085  
2 Ag 3035 -19 Ag 3054  
3 Ag 3021 -33 Ag 3054  
4 Ag 3008 19 Ag 2989  
5 Ag 1657 30 Ag 1627  
6 Ag 1596 17 Ag 1579  
7 Ag 1356 -44 Ag 1400  
8 Ag 1251 -37 Ag 1288  
9 Ag 1241 21 Ag 1220  
10 Ag 1176 -16 Ag 1192  
11 Ag 901 -33 Ag 934  
12 Ag 433 -11 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1002 -11 Au 1013  
15 Au 909 -32 Au 941  
16 Au 858 -43 Au 901  
17 Au 679 -4 Au 683  
18 Au 254   Au    
19 Au 100 10 Au 90  
20 Bg 968 -20 Bg 988  
21 Bg 874 -54 Bg 928  
22 Bg 849 -23 Bg 872  
23 Bg 592   Bg    
24 Bg 233 16 Bg 217  
25 Bu 3133 34 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3022 3 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1652 23 Bu 1629  
30 Bu 1387 -45 Bu 1432  
31 Bu 1251 -44 Bu 1295  
32 Bu 1201 -54 Bu 1255  
33 Bu 1140 -46 Bu 1186  
34 Bu 936 -27 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 136 -34 Bu 170  
The calculated vibrational frequencies were scaled by 0.9813

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.