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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 3132 47 Ag 3085  
2 Ag 3040 -14 Ag 3054  
3 Ag 3022 -32 Ag 3054  
4 Ag 3009 20 Ag 2989  
5 Ag 1660 33 Ag 1627  
6 Ag 1599 20 Ag 1579  
7 Ag 1367 -33 Ag 1400  
8 Ag 1259 -29 Ag 1288  
9 Ag 1251 31 Ag 1220  
10 Ag 1184 -8 Ag 1192  
11 Ag 906 -28 Ag 934  
12 Ag 433 -11 Ag 444  
13 Ag 329 -26 Ag 355  
14 Au 1005 -8 Au 1013  
15 Au 911 -30 Au 941  
16 Au 857 -44 Au 901  
17 Au 679 -4 Au 683  
18 Au 254   Au    
19 Au 100 10 Au 90  
20 Bg 970 -18 Bg 988  
21 Bg 874 -54 Bg 928  
22 Bg 849 -23 Bg 872  
23 Bg 593   Bg    
24 Bg 233 16 Bg 217  
25 Bu 3132 33 Bu 3099  
26 Bu 3040 -5 Bu 3045  
27 Bu 3023 4 Bu 3019  
28 Bu 3012 59 Bu 2953  
29 Bu 1655 26 Bu 1629  
30 Bu 1398 -34 Bu 1432  
31 Bu 1260 -35 Bu 1295  
32 Bu 1211 -44 Bu 1255  
33 Bu 1146 -40 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 513 -77 Bu 590  
36 Bu 136 -34 Bu 170  
The calculated vibrational frequencies were scaled by 0.9813

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.