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

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

B1B95/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3122 37 Ag 3085  
2 Ag 3034 -20 Ag 3054  
3 Ag 3026 -28 Ag 3054  
4 Ag 3018 29 Ag 2989  
5 Ag 1646 19 Ag 1627  
6 Ag 1589 10 Ag 1579  
7 Ag 1371 -29 Ag 1400  
8 Ag 1267 -21 Ag 1288  
9 Ag 1254 34 Ag 1220  
10 Ag 1169 -23 Ag 1192  
11 Ag 898 -36 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 326 -29 Ag 355  
14 Au 1021 8 Au 1013  
15 Au 939 -2 Au 941  
16 Au 892 -9 Au 901  
17 Au 686 3 Au 683  
18 Au 246   Au    
19 Au 95 5 Au 90  
20 Bg 991 3 Bg 988  
21 Bg 896 -32 Bg 928  
22 Bg 869 -3 Bg 872  
23 Bg 594   Bg    
24 Bg 216 -1 Bg 217  
25 Bu 3122 23 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3028 9 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1638 9 Bu 1629  
30 Bu 1398 -34 Bu 1432  
31 Bu 1268 -27 Bu 1295  
32 Bu 1216 -39 Bu 1255  
33 Bu 1114 -72 Bu 1186  
34 Bu 935 -28 Bu 963  
35 Bu 507 -83 Bu 590  
36 Bu 137 -33 Bu 170  
The calculated vibrational frequencies were scaled by 0.9577

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.