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

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

mPW1PW91/6-31G**

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 3020 31 Ag 2989  
5 Ag 1652 25 Ag 1627  
6 Ag 1591 12 Ag 1579  
7 Ag 1378 -22 Ag 1400  
8 Ag 1273 -15 Ag 1288  
9 Ag 1261 41 Ag 1220  
10 Ag 1175 -17 Ag 1192  
11 Ag 907 -27 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1015 2 Au 1013  
15 Au 931 -10 Au 941  
16 Au 887 -14 Au 901  
17 Au 681 -2 Au 683  
18 Au 245   Au    
19 Au 95 5 Au 90  
20 Bg 985 -3 Bg 988  
21 Bg 891 -37 Bg 928  
22 Bg 860 -12 Bg 872  
23 Bg 590   Bg    
24 Bg 214 -3 Bg 217  
25 Bu 3122 23 Bu 3099  
26 Bu 3034 -11 Bu 3045  
27 Bu 3029 10 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1643 14 Bu 1629  
30 Bu 1407 -25 Bu 1432  
31 Bu 1272 -23 Bu 1295  
32 Bu 1225 -30 Bu 1255  
33 Bu 1119 -67 Bu 1186  
34 Bu 940 -23 Bu 963  
35 Bu 515 -75 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9515

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.