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

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

B3PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 38 Ag 3085  
2 Ag 3038 -16 Ag 3054  
3 Ag 3029 -25 Ag 3054  
4 Ag 3022 33 Ag 2989  
5 Ag 1640 13 Ag 1627  
6 Ag 1585 6 Ag 1579  
7 Ag 1377 -23 Ag 1400  
8 Ag 1273 -15 Ag 1288  
9 Ag 1258 38 Ag 1220  
10 Ag 1174 -18 Ag 1192  
11 Ag 904 -30 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 1024 11 Au 1013  
15 Au 940 -1 Au 941  
16 Au 891 -10 Au 901  
17 Au 688 5 Au 683  
18 Au 247   Au    
19 Au 96 6 Au 90  
20 Bg 993 5 Bg 988  
21 Bg 896 -32 Bg 928  
22 Bg 870 -2 Bg 872  
23 Bg 596   Bg    
24 Bg 218 1 Bg 217  
25 Bu 3123 24 Bu 3099  
26 Bu 3038 -7 Bu 3045  
27 Bu 3033 14 Bu 3019  
28 Bu 3022 69 Bu 2953  
29 Bu 1634 5 Bu 1629  
30 Bu 1405 -27 Bu 1432  
31 Bu 1272 -23 Bu 1295  
32 Bu 1223 -32 Bu 1255  
33 Bu 1116 -70 Bu 1186  
34 Bu 940 -23 Bu 963  
35 Bu 514 -76 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9614

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.