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

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

LSDA/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3127 42 Ag 3085  
2 Ag 3031 -23 Ag 3054  
3 Ag 3020 -34 Ag 3054  
4 Ag 3006 17 Ag 2989  
5 Ag 1649 22 Ag 1627  
6 Ag 1590 11 Ag 1579  
7 Ag 1351 -49 Ag 1400  
8 Ag 1250 -38 Ag 1288  
9 Ag 1243 23 Ag 1220  
10 Ag 1175 -17 Ag 1192  
11 Ag 902 -32 Ag 934  
12 Ag 437 -7 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1001 -12 Au 1013  
15 Au 909 -32 Au 941  
16 Au 867 -34 Au 901  
17 Au 681 -2 Au 683  
18 Au 253   Au    
19 Au 98 8 Au 90  
20 Bg 969 -19 Bg 988  
21 Bg 883 -45 Bg 928  
22 Bg 857 -15 Bg 872  
23 Bg 593   Bg    
24 Bg 229 12 Bg 217  
25 Bu 3127 28 Bu 3099  
26 Bu 3031 -14 Bu 3045  
27 Bu 3022 3 Bu 3019  
28 Bu 3010 57 Bu 2953  
29 Bu 1645 16 Bu 1629  
30 Bu 1380 -52 Bu 1432  
31 Bu 1251 -44 Bu 1295  
32 Bu 1202 -53 Bu 1255  
33 Bu 1139 -47 Bu 1186  
34 Bu 939 -24 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9877

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.