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

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

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3122 37 Ag 3085  
2 Ag 3040 -14 Ag 3054  
3 Ag 3029 -25 Ag 3054  
4 Ag 3021 32 Ag 2989  
5 Ag 1638 11 Ag 1627  
6 Ag 1587 8 Ag 1579  
7 Ag 1389 -11 Ag 1400  
8 Ag 1285 -3 Ag 1288  
9 Ag 1268 48 Ag 1220  
10 Ag 1178 -14 Ag 1192  
11 Ag 911 -23 Ag 934  
12 Ag 430 -14 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1031 18 Au 1013  
15 Au 948 7 Au 941  
16 Au 897 -4 Au 901  
17 Au 691 8 Au 683  
18 Au 249   Au    
19 Au 97 7 Au 90  
20 Bg 1000 12 Bg 988  
21 Bg 901 -27 Bg 928  
22 Bg 877 5 Bg 872  
23 Bg 602   Bg    
24 Bg 220 3 Bg 217  
25 Bu 3122 23 Bu 3099  
26 Bu 3040 -5 Bu 3045  
27 Bu 3035 16 Bu 3019  
28 Bu 3021 68 Bu 2953  
29 Bu 1634 5 Bu 1629  
30 Bu 1418 -14 Bu 1432  
31 Bu 1283 -12 Bu 1295  
32 Bu 1237 -18 Bu 1255  
33 Bu 1118 -68 Bu 1186  
34 Bu 946 -17 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.965

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.