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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3142 57 Ag 3085  
2 Ag 3048 -6 Ag 3054  
3 Ag 3041 -13 Ag 3054  
4 Ag 3036 47 Ag 2989  
5 Ag 1652 25 Ag 1627  
6 Ag 1589 10 Ag 1579  
7 Ag 1365 -35 Ag 1400  
8 Ag 1264 -24 Ag 1288  
9 Ag 1257 37 Ag 1220  
10 Ag 1174 -18 Ag 1192  
11 Ag 907 -27 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 1015 2 Au 1013  
15 Au 930 -11 Au 941  
16 Au 885 -16 Au 901  
17 Au 683 0 Au 683  
18 Au 246   Au    
19 Au 97 7 Au 90  
20 Bg 984 -4 Bg 988  
21 Bg 890 -38 Bg 928  
22 Bg 866 -6 Bg 872  
23 Bg 592   Bg    
24 Bg 219 2 Bg 217  
25 Bu 3142 43 Bu 3099  
26 Bu 3049 4 Bu 3045  
27 Bu 3044 25 Bu 3019  
28 Bu 3035 82 Bu 2953  
29 Bu 1642 13 Bu 1629  
30 Bu 1393 -39 Bu 1432  
31 Bu 1266 -29 Bu 1295  
32 Bu 1216 -39 Bu 1255  
33 Bu 1121 -65 Bu 1186  
34 Bu 941 -22 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.965

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.