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

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

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 32 Ag 3085  
2 Ag 3027 -27 Ag 3054  
3 Ag 3018 -36 Ag 3054  
4 Ag 3009 20 Ag 2989  
5 Ag 1615 -12 Ag 1627  
6 Ag 1543 -36 Ag 1579  
7 Ag 1365 -35 Ag 1400  
8 Ag 1258 -30 Ag 1288  
9 Ag 1245 25 Ag 1220  
10 Ag 1164 -28 Ag 1192  
11 Ag 898 -36 Ag 934  
12 Ag 423 -21 Ag 444  
13 Ag 330 -25 Ag 355  
14 Au 988 -25 Au 1013  
15 Au 901 -40 Au 941  
16 Au 836 -65 Au 901  
17 Au 651 -32 Au 683  
18 Au 231   Au    
19 Au 87 -3 Au 90  
20 Bg 958 -30 Bg 988  
21 Bg 836 -92 Bg 928  
22 Bg 798 -74 Bg 872  
23 Bg 570   Bg    
24 Bg 184 -33 Bg 217  
25 Bu 3117 18 Bu 3099  
26 Bu 3027 -18 Bu 3045  
27 Bu 3019 -0 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1596 -33 Bu 1629  
30 Bu 1397 -35 Bu 1432  
31 Bu 1254 -41 Bu 1295  
32 Bu 1211 -44 Bu 1255  
33 Bu 1106 -80 Bu 1186  
34 Bu 931 -32 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9486

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.