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

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

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3127 42 Ag 3085  
2 Ag 3043 -11 Ag 3054  
3 Ag 3034 -20 Ag 3054  
4 Ag 3028 39 Ag 2989  
5 Ag 1659 32 Ag 1627  
6 Ag 1577 -2 Ag 1579  
7 Ag 1391 -9 Ag 1400  
8 Ag 1285 -3 Ag 1288  
9 Ag 1268 48 Ag 1220  
10 Ag 1175 -17 Ag 1192  
11 Ag 910 -24 Ag 934  
12 Ag 422 -22 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 979 -34 Au 1013  
15 Au 905 -36 Au 941  
16 Au 855 -46 Au 901  
17 Au 640 -43 Au 683  
18 Au 209   Au    
19 Au 75 -15 Au 90  
20 Bg 952 -36 Bg 988  
21 Bg 856 -72 Bg 928  
22 Bg 798 -74 Bg 872  
23 Bg 564   Bg    
24 Bg 139 -78 Bg 217  
25 Bu 3127 28 Bu 3099  
26 Bu 3044 -1 Bu 3045  
27 Bu 3036 17 Bu 3019  
28 Bu 3028 75 Bu 2953  
29 Bu 1628 -1 Bu 1629  
30 Bu 1424 -8 Bu 1432  
31 Bu 1277 -18 Bu 1295  
32 Bu 1240 -15 Bu 1255  
33 Bu 1108 -78 Bu 1186  
34 Bu 939 -24 Bu 963  
35 Bu 516 -74 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9454

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.