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

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

B3PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3125 40 Ag 3085  
2 Ag 3038 -16 Ag 3054  
3 Ag 3030 -24 Ag 3054  
4 Ag 3024 35 Ag 2989  
5 Ag 1646 19 Ag 1627  
6 Ag 1588 9 Ag 1579  
7 Ag 1380 -20 Ag 1400  
8 Ag 1275 -13 Ag 1288  
9 Ag 1262 42 Ag 1220  
10 Ag 1177 -15 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 427 -17 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1015 2 Au 1013  
15 Au 928 -13 Au 941  
16 Au 883 -18 Au 901  
17 Au 681 -2 Au 683  
18 Au 243   Au    
19 Au 95 5 Au 90  
20 Bg 983 -5 Bg 988  
21 Bg 887 -41 Bg 928  
22 Bg 858 -14 Bg 872  
23 Bg 589   Bg    
24 Bg 215 -2 Bg 217  
25 Bu 3125 26 Bu 3099  
26 Bu 3038 -7 Bu 3045  
27 Bu 3034 15 Bu 3019  
28 Bu 3024 71 Bu 2953  
29 Bu 1640 11 Bu 1629  
30 Bu 1410 -22 Bu 1432  
31 Bu 1273 -22 Bu 1295  
32 Bu 1228 -27 Bu 1255  
33 Bu 1121 -65 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9584

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.