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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3187 102 Ag 3085  
2 Ag 3087 33 Ag 3054  
3 Ag 3080 26 Ag 3054  
4 Ag 3047 58 Ag 2989  
5 Ag 1583 -44 Ag 1627  
6 Ag 1559 -20 Ag 1579  
7 Ag 1389 -11 Ag 1400  
8 Ag 1262 -26 Ag 1288  
9 Ag 1254 34 Ag 1220  
10 Ag 1142 -50 Ag 1192  
11 Ag 895 -39 Ag 934  
12 Ag 407 -37 Ag 444  
13 Ag 322 -33 Ag 355  
14 Au 1006 -7 Au 1013  
15 Au 928 -13 Au 941  
16 Au 844 -57 Au 901  
17 Au 654 -29 Au 683  
18 Au 229   Au    
19 Au 88 -2 Au 90  
20 Bg 981 -7 Bg 988  
21 Bg 844 -84 Bg 928  
22 Bg 804 -68 Bg 872  
23 Bg 569   Bg    
24 Bg 199 -18 Bg 217  
25 Bu 3187 88 Bu 3099  
26 Bu 3086 41 Bu 3045  
27 Bu 3080 61 Bu 3019  
28 Bu 3046 93 Bu 2953  
29 Bu 1603 -26 Bu 1629  
30 Bu 1421 -11 Bu 1432  
31 Bu 1264 -31 Bu 1295  
32 Bu 1222 -33 Bu 1255  
33 Bu 1089 -97 Bu 1186  
34 Bu 926 -37 Bu 963  
35 Bu 497 -93 Bu 590  
36 Bu 136 -34 Bu 170  
The calculated vibrational frequencies were scaled by 0.9252

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.