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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3157 72 Ag 3085  
2 Ag 3064 10 Ag 3054  
3 Ag 3058 4 Ag 3054  
4 Ag 3018 29 Ag 2989  
5 Ag 1616 -11 Ag 1627  
6 Ag 1580 1 Ag 1579  
7 Ag 1367 -33 Ag 1400  
8 Ag 1239 -49 Ag 1288  
9 Ag 1237 17 Ag 1220  
10 Ag 1130 -62 Ag 1192  
11 Ag 878 -56 Ag 934  
12 Ag 402 -42 Ag 444  
13 Ag 311 -44 Ag 355  
14 Au 1003 -10 Au 1013  
15 Au 937 -4 Au 941  
16 Au 870 -31 Au 901  
17 Au 657 -26 Au 683  
18 Au 227   Au    
19 Au 84 -6 Au 90  
20 Bg 982 -6 Bg 988  
21 Bg 870 -58 Bg 928  
22 Bg 821 -51 Bg 872  
23 Bg 566   Bg    
24 Bg 186 -31 Bg 217  
25 Bu 3157 58 Bu 3099  
26 Bu 3061 16 Bu 3045  
27 Bu 3055 36 Bu 3019  
28 Bu 3016 63 Bu 2953  
29 Bu 1624 -5 Bu 1629  
30 Bu 1393 -39 Bu 1432  
31 Bu 1245 -50 Bu 1295  
32 Bu 1193 -62 Bu 1255  
33 Bu 1079 -107 Bu 1186  
34 Bu 912 -51 Bu 963  
35 Bu 481 -109 Bu 590  
36 Bu 130 -40 Bu 170  
The calculated vibrational frequencies were scaled by 0.883

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.