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

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

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3112 27 Ag 3085  
2 Ag 3032 -22 Ag 3054  
3 Ag 3019 -35 Ag 3054  
4 Ag 3012 23 Ag 2989  
5 Ag 1640 13 Ag 1627  
6 Ag 1588 9 Ag 1579  
7 Ag 1394 -6 Ag 1400  
8 Ag 1288 -0 Ag 1288  
9 Ag 1273 53 Ag 1220  
10 Ag 1181 -11 Ag 1192  
11 Ag 914 -20 Ag 934  
12 Ag 427 -17 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 1020 7 Au 1013  
15 Au 934 -7 Au 941  
16 Au 882 -19 Au 901  
17 Au 681 -2 Au 683  
18 Au 246   Au    
19 Au 97 7 Au 90  
20 Bg 988 -0 Bg 988  
21 Bg 886 -42 Bg 928  
22 Bg 861 -11 Bg 872  
23 Bg 593   Bg    
24 Bg 219 2 Bg 217  
25 Bu 3112 13 Bu 3099  
26 Bu 3032 -13 Bu 3045  
27 Bu 3025 6 Bu 3019  
28 Bu 3012 59 Bu 2953  
29 Bu 1637 8 Bu 1629  
30 Bu 1425 -7 Bu 1432  
31 Bu 1284 -11 Bu 1295  
32 Bu 1242 -13 Bu 1255  
33 Bu 1121 -65 Bu 1186  
34 Bu 945 -18 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.958

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.