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

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

MP3/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3095 10 Ag 3085  
2 Ag 3016 -38 Ag 3054  
3 Ag 3005 -49 Ag 3054  
4 Ag 2997 8 Ag 2989  
5 Ag 1668 41 Ag 1627  
6 Ag 1591 12 Ag 1579  
7 Ag 1389 -11 Ag 1400  
8 Ag 1288 0 Ag 1288  
9 Ag 1270 50 Ag 1220  
10 Ag 1179 -13 Ag 1192  
11 Ag 911 -23 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 986 -27 Au 1013  
15 Au 916 -25 Au 941  
16 Au 864 -37 Au 901  
17 Au 663 -20 Au 683  
18 Au 232   Au    
19 Au 86 -4 Au 90  
20 Bg 961 -27 Bg 988  
21 Bg 864 -64 Bg 928  
22 Bg 820 -52 Bg 872  
23 Bg 573   Bg    
24 Bg 183 -34 Bg 217  
25 Bu 3095 -4 Bu 3099  
26 Bu 3016 -29 Bu 3045  
27 Bu 3007 -12 Bu 3019  
28 Bu 2997 44 Bu 2953  
29 Bu 1642 13 Bu 1629  
30 Bu 1419 -13 Bu 1432  
31 Bu 1280 -15 Bu 1295  
32 Bu 1241 -14 Bu 1255  
33 Bu 1113 -73 Bu 1186  
34 Bu 940 -23 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9386

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.