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

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

LSDA/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3129 44 Ag 3085  
2 Ag 3032 -22 Ag 3054  
3 Ag 3022 -32 Ag 3054  
4 Ag 3006 17 Ag 2989  
5 Ag 1649 22 Ag 1627  
6 Ag 1592 13 Ag 1579  
7 Ag 1354 -46 Ag 1400  
8 Ag 1255 -33 Ag 1288  
9 Ag 1244 24 Ag 1220  
10 Ag 1176 -16 Ag 1192  
11 Ag 904 -30 Ag 934  
12 Ag 437 -7 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 1002 -11 Au 1013  
15 Au 913 -28 Au 941  
16 Au 872 -29 Au 901  
17 Au 683 0 Au 683  
18 Au 254   Au    
19 Au 98 8 Au 90  
20 Bg 971 -17 Bg 988  
21 Bg 889 -39 Bg 928  
22 Bg 862 -10 Bg 872  
23 Bg 594   Bg    
24 Bg 230 13 Bg 217  
25 Bu 3129 30 Bu 3099  
26 Bu 3032 -13 Bu 3045  
27 Bu 3023 4 Bu 3019  
28 Bu 3011 58 Bu 2953  
29 Bu 1645 16 Bu 1629  
30 Bu 1384 -48 Bu 1432  
31 Bu 1253 -42 Bu 1295  
32 Bu 1203 -52 Bu 1255  
33 Bu 1140 -46 Bu 1186  
34 Bu 941 -22 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 138 -32 Bu 170  
The calculated vibrational frequencies were scaled by 0.9885

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.