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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 3122 37 Ag 3085  
2 Ag 3046 -8 Ag 3054  
3 Ag 3035 -19 Ag 3054  
4 Ag 3033 44 Ag 2989  
5 Ag 1639 12 Ag 1627  
6 Ag 1578 -1 Ag 1579  
7 Ag 1373 -27 Ag 1400  
8 Ag 1267 -21 Ag 1288  
9 Ag 1257 37 Ag 1220  
10 Ag 1171 -21 Ag 1192  
11 Ag 896 -38 Ag 934  
12 Ag 421 -23 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 1038 25 Au 1013  
15 Au 956 15 Au 941  
16 Au 881 -20 Au 901  
17 Au 687 4 Au 683  
18 Au 248   Au    
19 Au 103 13 Au 90  
20 Bg 1001 13 Bg 988  
21 Bg 907 -21 Bg 928  
22 Bg 876 4 Bg 872  
23 Bg 603   Bg    
24 Bg 237 20 Bg 217  
25 Bu 3122 23 Bu 3099  
26 Bu 3046 1 Bu 3045  
27 Bu 3040 21 Bu 3019  
28 Bu 3029 76 Bu 2953  
29 Bu 1629 -0 Bu 1629  
30 Bu 1405 -27 Bu 1432  
31 Bu 1266 -29 Bu 1295  
32 Bu 1220 -35 Bu 1255  
33 Bu 1115 -71 Bu 1186  
34 Bu 929 -34 Bu 963  
35 Bu 508 -82 Bu 590  
36 Bu 137 -33 Bu 170  
The calculated vibrational frequencies were scaled by 0.9657

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.