return to home page

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

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

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3134 49 Ag 3085  
2 Ag 3038 -16 Ag 3054  
3 Ag 3025 -29 Ag 3054  
4 Ag 3011 22 Ag 2989  
5 Ag 1653 26 Ag 1627  
6 Ag 1592 13 Ag 1579  
7 Ag 1350 -50 Ag 1400  
8 Ag 1244 -44 Ag 1288  
9 Ag 1239 19 Ag 1220  
10 Ag 1177 -15 Ag 1192  
11 Ag 896 -38 Ag 934  
12 Ag 434 -10 Ag 444  
13 Ag 326 -29 Ag 355  
14 Au 1011 -2 Au 1013  
15 Au 921 -20 Au 941  
16 Au 867 -34 Au 901  
17 Au 685 2 Au 683  
18 Au 256   Au    
19 Au 100 10 Au 90  
20 Bg 978 -10 Bg 988  
21 Bg 884 -44 Bg 928  
22 Bg 859 -13 Bg 872  
23 Bg 599   Bg    
24 Bg 233 16 Bg 217  
25 Bu 3134 35 Bu 3099  
26 Bu 3038 -7 Bu 3045  
27 Bu 3026 7 Bu 3019  
28 Bu 3014 61 Bu 2953  
29 Bu 1647 18 Bu 1629  
30 Bu 1379 -53 Bu 1432  
31 Bu 1249 -46 Bu 1295  
32 Bu 1197 -58 Bu 1255  
33 Bu 1138 -48 Bu 1186  
34 Bu 935 -28 Bu 963  
35 Bu 509 -81 Bu 590  
36 Bu 134 -36 Bu 170  
The calculated vibrational frequencies were scaled by 0.984

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.