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

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

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 50 Ag 3085  
2 Ag 3037 -17 Ag 3054  
3 Ag 3025 -29 Ag 3054  
4 Ag 3011 22 Ag 2989  
5 Ag 1649 22 Ag 1627  
6 Ag 1586 7 Ag 1579  
7 Ag 1353 -47 Ag 1400  
8 Ag 1248 -40 Ag 1288  
9 Ag 1240 20 Ag 1220  
10 Ag 1174 -18 Ag 1192  
11 Ag 901 -33 Ag 934  
12 Ag 432 -12 Ag 444  
13 Ag 330 -25 Ag 355  
14 Au 993 -20 Au 1013  
15 Au 902 -39 Au 941  
16 Au 860 -41 Au 901  
17 Au 673 -10 Au 683  
18 Au 250   Au    
19 Au 100 10 Au 90  
20 Bg 960 -28 Bg 988  
21 Bg 876 -52 Bg 928  
22 Bg 850 -22 Bg 872  
23 Bg 587   Bg    
24 Bg 230 13 Bg 217  
25 Bu 3135 36 Bu 3099  
26 Bu 3037 -8 Bu 3045  
27 Bu 3026 7 Bu 3019  
28 Bu 3015 62 Bu 2953  
29 Bu 1642 13 Bu 1629  
30 Bu 1384 -48 Bu 1432  
31 Bu 1248 -47 Bu 1295  
32 Bu 1201 -54 Bu 1255  
33 Bu 1138 -48 Bu 1186  
34 Bu 937 -26 Bu 963  
35 Bu 515 -75 Bu 590  
36 Bu 136 -34 Bu 170  
The calculated vibrational frequencies were scaled by 0.9839

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.