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

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

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 38 Ag 3085  
2 Ag 3035 -19 Ag 3054  
3 Ag 3026 -28 Ag 3054  
4 Ag 3019 30 Ag 2989  
5 Ag 1653 26 Ag 1627  
6 Ag 1593 14 Ag 1579  
7 Ag 1374 -26 Ag 1400  
8 Ag 1271 -17 Ag 1288  
9 Ag 1258 38 Ag 1220  
10 Ag 1173 -19 Ag 1192  
11 Ag 903 -31 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 328 -27 Ag 355  
14 Au 1013 -0 Au 1013  
15 Au 928 -13 Au 941  
16 Au 884 -17 Au 901  
17 Au 679 -4 Au 683  
18 Au 243   Au    
19 Au 94 4 Au 90  
20 Bg 982 -6 Bg 988  
21 Bg 888 -40 Bg 928  
22 Bg 858 -14 Bg 872  
23 Bg 588   Bg    
24 Bg 214 -3 Bg 217  
25 Bu 3123 24 Bu 3099  
26 Bu 3035 -10 Bu 3045  
27 Bu 3029 10 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1645 16 Bu 1629  
30 Bu 1403 -29 Bu 1432  
31 Bu 1270 -25 Bu 1295  
32 Bu 1221 -34 Bu 1255  
33 Bu 1119 -67 Bu 1186  
34 Bu 937 -26 Bu 963  
35 Bu 511 -79 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9548

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.