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

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

PBEPBE/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3143 58 Ag 3085  
2 Ag 3052 -2 Ag 3054  
3 Ag 3038 -16 Ag 3054  
4 Ag 3029 40 Ag 2989  
5 Ag 1627 -0 Ag 1627  
6 Ag 1578 -1 Ag 1579  
7 Ag 1378 -22 Ag 1400  
8 Ag 1271 -17 Ag 1288  
9 Ag 1260 40 Ag 1220  
10 Ag 1183 -9 Ag 1192  
11 Ag 910 -24 Ag 934  
12 Ag 430 -14 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1012 -1 Au 1013  
15 Au 917 -24 Au 941  
16 Au 861 -40 Au 901  
17 Au 678 -5 Au 683  
18 Au 248   Au    
19 Au 99 9 Au 90  
20 Bg 977 -11 Bg 988  
21 Bg 867 -61 Bg 928  
22 Bg 848 -24 Bg 872  
23 Bg 590   Bg    
24 Bg 227 10 Bg 217  
25 Bu 3143 44 Bu 3099  
26 Bu 3051 6 Bu 3045  
27 Bu 3042 23 Bu 3019  
28 Bu 3030 77 Bu 2953  
29 Bu 1629 0 Bu 1629  
30 Bu 1410 -22 Bu 1432  
31 Bu 1271 -24 Bu 1295  
32 Bu 1226 -29 Bu 1255  
33 Bu 1131 -55 Bu 1186  
34 Bu 945 -18 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9863

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.