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

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

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3148 63 Ag 3085  
2 Ag 3046 -8 Ag 3054  
3 Ag 3040 -14 Ag 3054  
4 Ag 3026 37 Ag 2989  
5 Ag 1652 25 Ag 1627  
6 Ag 1587 8 Ag 1579  
7 Ag 1341 -59 Ag 1400  
8 Ag 1246 -42 Ag 1288  
9 Ag 1234 14 Ag 1220  
10 Ag 1171 -21 Ag 1192  
11 Ag 896 -38 Ag 934  
12 Ag 436 -8 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 993 -20 Au 1013  
15 Au 915 -26 Au 941  
16 Au 876 -25 Au 901  
17 Au 680 -3 Au 683  
18 Au 257   Au    
19 Au 102 12 Au 90  
20 Bg 963 -25 Bg 988  
21 Bg 894 -34 Bg 928  
22 Bg 869 -3 Bg 872  
23 Bg 594   Bg    
24 Bg 239 22 Bg 217  
25 Bu 3148 49 Bu 3099  
26 Bu 3046 1 Bu 3045  
27 Bu 3040 21 Bu 3019  
28 Bu 3030 77 Bu 2953  
29 Bu 1644 15 Bu 1629  
30 Bu 1372 -60 Bu 1432  
31 Bu 1245 -50 Bu 1295  
32 Bu 1194 -61 Bu 1255  
33 Bu 1136 -50 Bu 1186  
34 Bu 931 -32 Bu 963  
35 Bu 517 -73 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9887

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.