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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*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3119 34 Ag 3085  
2 Ag 3040 -14 Ag 3054  
3 Ag 3027 -27 Ag 3054  
4 Ag 3020 31 Ag 2989  
5 Ag 1644 17 Ag 1627  
6 Ag 1592 13 Ag 1579  
7 Ag 1397 -3 Ag 1400  
8 Ag 1290 2 Ag 1288  
9 Ag 1275 55 Ag 1220  
10 Ag 1183 -9 Ag 1192  
11 Ag 916 -18 Ag 934  
12 Ag 428 -16 Ag 444  
13 Ag 337 -18 Ag 355  
14 Au 1022 9 Au 1013  
15 Au 936 -5 Au 941  
16 Au 884 -17 Au 901  
17 Au 683 -0 Au 683  
18 Au 245   Au    
19 Au 96 6 Au 90  
20 Bg 990 2 Bg 988  
21 Bg 888 -40 Bg 928  
22 Bg 863 -9 Bg 872  
23 Bg 594   Bg    
24 Bg 218 1 Bg 217  
25 Bu 3119 20 Bu 3099  
26 Bu 3040 -5 Bu 3045  
27 Bu 3033 14 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1641 12 Bu 1629  
30 Bu 1429 -3 Bu 1432  
31 Bu 1286 -9 Bu 1295  
32 Bu 1245 -10 Bu 1255  
33 Bu 1123 -63 Bu 1186  
34 Bu 948 -15 Bu 963  
35 Bu 521 -69 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9603

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.