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

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

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3161 76 Ag 3085  
2 Ag 3068 14 Ag 3054  
3 Ag 3062 8 Ag 3054  
4 Ag 3022 33 Ag 2989  
5 Ag 1608 -19 Ag 1627  
6 Ag 1575 -4 Ag 1579  
7 Ag 1373 -27 Ag 1400  
8 Ag 1245 -43 Ag 1288  
9 Ag 1243 23 Ag 1220  
10 Ag 1134 -58 Ag 1192  
11 Ag 883 -51 Ag 934  
12 Ag 404 -40 Ag 444  
13 Ag 317 -38 Ag 355  
14 Au 1005 -8 Au 1013  
15 Au 937 -4 Au 941  
16 Au 866 -35 Au 901  
17 Au 658 -25 Au 683  
18 Au 228   Au    
19 Au 84 -6 Au 90  
20 Bg 983 -5 Bg 988  
21 Bg 867 -61 Bg 928  
22 Bg 818 -54 Bg 872  
23 Bg 567   Bg    
24 Bg 188 -29 Bg 217  
25 Bu 3161 62 Bu 3099  
26 Bu 3065 20 Bu 3045  
27 Bu 3060 41 Bu 3019  
28 Bu 3020 67 Bu 2953  
29 Bu 1618 -11 Bu 1629  
30 Bu 1400 -32 Bu 1432  
31 Bu 1251 -44 Bu 1295  
32 Bu 1201 -54 Bu 1255  
33 Bu 1081 -105 Bu 1186  
34 Bu 915 -48 Bu 963  
35 Bu 488 -102 Bu 590  
36 Bu 133 -37 Bu 170  
The calculated vibrational frequencies were scaled by 0.885

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.