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

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

B3LYP/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3115 30 Ag 3085  
2 Ag 3032 -22 Ag 3054  
3 Ag 3026 -28 Ag 3054  
4 Ag 3019 30 Ag 2989  
5 Ag 1615 -12 Ag 1627  
6 Ag 1563 -16 Ag 1579  
7 Ag 1382 -18 Ag 1400  
8 Ag 1276 -12 Ag 1288  
9 Ag 1261 41 Ag 1220  
10 Ag 1168 -24 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 423 -21 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1016 3 Au 1013  
15 Au 930 -11 Au 941  
16 Au 880 -21 Au 901  
17 Au 684 1 Au 683  
18 Au 244   Au    
19 Au 100 10 Au 90  
20 Bg 984 -4 Bg 988  
21 Bg 883 -45 Bg 928  
22 Bg 863 -9 Bg 872  
23 Bg 593   Bg    
24 Bg 225 8 Bg 217  
25 Bu 3115 16 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3028 9 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1611 -18 Bu 1629  
30 Bu 1417 -15 Bu 1432  
31 Bu 1270 -25 Bu 1295  
32 Bu 1231 -24 Bu 1255  
33 Bu 1107 -79 Bu 1186  
34 Bu 938 -25 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9694

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.