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

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

HF/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3074 -11 Ag 3085  
2 Ag 3006 -48 Ag 3054  
3 Ag 2998 -56 Ag 3054  
4 Ag 2992 3 Ag 2989  
5 Ag 1701 74 Ag 1627  
6 Ag 1611 32 Ag 1579  
7 Ag 1406 6 Ag 1400  
8 Ag 1306 18 Ag 1288  
9 Ag 1287 67 Ag 1220  
10 Ag 1181 -11 Ag 1192  
11 Ag 918 -16 Ag 934  
12 Ag 424 -20 Ag 444  
13 Ag 340 -15 Ag 355  
14 Au 1037 24 Au 1013  
15 Au 977 36 Au 941  
16 Au 953 52 Au 901  
17 Au 695 12 Au 683  
18 Au 239   Au    
19 Au 85 -5 Au 90  
20 Bg 1014 26 Bg 988  
21 Bg 962 34 Bg 928  
22 Bg 900 28 Bg 872  
23 Bg 601   Bg    
24 Bg 180 -37 Bg 217  
25 Bu 3074 -25 Bu 3099  
26 Bu 3008 -37 Bu 3045  
27 Bu 2999 -20 Bu 3019  
28 Bu 2990 37 Bu 2953  
29 Bu 1666 37 Bu 1629  
30 Bu 1436 4 Bu 1432  
31 Bu 1298 3 Bu 1295  
32 Bu 1256 1 Bu 1255  
33 Bu 1106 -80 Bu 1186  
34 Bu 941 -22 Bu 963  
35 Bu 524 -66 Bu 590  
36 Bu 144 -26 Bu 170  
The calculated vibrational frequencies were scaled by 0.9042

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.