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

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

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

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3145 60 Ag 3085  
2 Ag 3054 0 Ag 3054  
3 Ag 3041 -13 Ag 3054  
4 Ag 3031 42 Ag 2989  
5 Ag 1621 -6 Ag 1627  
6 Ag 1574 -5 Ag 1579  
7 Ag 1375 -25 Ag 1400  
8 Ag 1271 -17 Ag 1288  
9 Ag 1256 36 Ag 1220  
10 Ag 1181 -11 Ag 1192  
11 Ag 906 -28 Ag 934  
12 Ag 431 -13 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1021 8 Au 1013  
15 Au 929 -12 Au 941  
16 Au 870 -31 Au 901  
17 Au 685 2 Au 683  
18 Au 250   Au    
19 Au 99 9 Au 90  
20 Bg 987 -1 Bg 988  
21 Bg 877 -51 Bg 928  
22 Bg 859 -13 Bg 872  
23 Bg 596   Bg    
24 Bg 228 11 Bg 217  
25 Bu 3145 46 Bu 3099  
26 Bu 3054 9 Bu 3045  
27 Bu 3045 26 Bu 3019  
28 Bu 3032 79 Bu 2953  
29 Bu 1623 -6 Bu 1629  
30 Bu 1405 -27 Bu 1432  
31 Bu 1272 -23 Bu 1295  
32 Bu 1223 -32 Bu 1255  
33 Bu 1128 -58 Bu 1186  
34 Bu 945 -18 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9897

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.