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

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

PBEPBE/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3146 61 Ag 3085  
2 Ag 3054 0 Ag 3054  
3 Ag 3043 -11 Ag 3054  
4 Ag 3033 44 Ag 2989  
5 Ag 1618 -9 Ag 1627  
6 Ag 1567 -12 Ag 1579  
7 Ag 1374 -26 Ag 1400  
8 Ag 1270 -18 Ag 1288  
9 Ag 1256 36 Ag 1220  
10 Ag 1180 -12 Ag 1192  
11 Ag 910 -24 Ag 934  
12 Ag 430 -14 Ag 444  
13 Ag 336 -19 Ag 355  
14 Au 1002 -11 Au 1013  
15 Au 908 -33 Au 941  
16 Au 864 -37 Au 901  
17 Au 673 -10 Au 683  
18 Au 244   Au    
19 Au 98 8 Au 90  
20 Bg 967 -21 Bg 988  
21 Bg 871 -57 Bg 928  
22 Bg 849 -23 Bg 872  
23 Bg 585   Bg    
24 Bg 225 8 Bg 217  
25 Bu 3146 47 Bu 3099  
26 Bu 3054 9 Bu 3045  
27 Bu 3047 28 Bu 3019  
28 Bu 3034 81 Bu 2953  
29 Bu 1618 -11 Bu 1629  
30 Bu 1407 -25 Bu 1432  
31 Bu 1268 -27 Bu 1295  
32 Bu 1226 -29 Bu 1255  
33 Bu 1129 -57 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9886

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.