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

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

B1B95/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3125 40 Ag 3085  
2 Ag 3037 -17 Ag 3054  
3 Ag 3030 -24 Ag 3054  
4 Ag 3022 33 Ag 2989  
5 Ag 1644 17 Ag 1627  
6 Ag 1582 3 Ag 1579  
7 Ag 1371 -29 Ag 1400  
8 Ag 1270 -18 Ag 1288  
9 Ag 1255 35 Ag 1220  
10 Ag 1171 -21 Ag 1192  
11 Ag 903 -31 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 328 -27 Ag 355  
14 Au 1005 -8 Au 1013  
15 Au 921 -20 Au 941  
16 Au 886 -15 Au 901  
17 Au 675 -8 Au 683  
18 Au 240   Au    
19 Au 94 4 Au 90  
20 Bg 974 -14 Bg 988  
21 Bg 891 -37 Bg 928  
22 Bg 858 -14 Bg 872  
23 Bg 585   Bg    
24 Bg 211 -6 Bg 217  
25 Bu 3125 26 Bu 3099  
26 Bu 3038 -7 Bu 3045  
27 Bu 3033 14 Bu 3019  
28 Bu 3023 70 Bu 2953  
29 Bu 1634 5 Bu 1629  
30 Bu 1401 -31 Bu 1432  
31 Bu 1267 -28 Bu 1295  
32 Bu 1221 -34 Bu 1255  
33 Bu 1117 -69 Bu 1186  
34 Bu 936 -27 Bu 963  
35 Bu 511 -79 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9566

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.