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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 53 Ag 3085  
2 Ag 3039 -15 Ag 3054  
3 Ag 3022 -32 Ag 3054  
4 Ag 3009 20 Ag 2989  
5 Ag 1659 32 Ag 1627  
6 Ag 1597 18 Ag 1579  
7 Ag 1389 -11 Ag 1400  
8 Ag 1283 -5 Ag 1288  
9 Ag 1270 50 Ag 1220  
10 Ag 1206 14 Ag 1192  
11 Ag 922 -12 Ag 934  
12 Ag 441 -3 Ag 444  
13 Ag 336 -19 Ag 355  
14 Au 1014 1 Au 1013  
15 Au 932 -9 Au 941  
16 Au 893 -8 Au 901  
17 Au 687 4 Au 683  
18 Au 254   Au    
19 Au 102 12 Au 90  
20 Bg 984 -4 Bg 988  
21 Bg 914 -14 Bg 928  
22 Bg 881 9 Bg 872  
23 Bg 600   Bg    
24 Bg 235 18 Bg 217  
25 Bu 3138 39 Bu 3099  
26 Bu 3039 -6 Bu 3045  
27 Bu 3024 5 Bu 3019  
28 Bu 3012 59 Bu 2953  
29 Bu 1653 24 Bu 1629  
30 Bu 1419 -13 Bu 1432  
31 Bu 1279 -16 Bu 1295  
32 Bu 1243 -12 Bu 1255  
33 Bu 1162 -24 Bu 1186  
34 Bu 961 -2 Bu 963  
35 Bu 527 -63 Bu 590  
36 Bu 139 -31 Bu 170  
The calculated vibrational frequencies were scaled by 0.9797

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.