return to home page

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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3166 81 Ag 3085  
2 Ag 3072 18 Ag 3054  
3 Ag 3066 12 Ag 3054  
4 Ag 3028 39 Ag 2989  
5 Ag 1606 -21 Ag 1627  
6 Ag 1575 -4 Ag 1579  
7 Ag 1382 -18 Ag 1400  
8 Ag 1253 -35 Ag 1288  
9 Ag 1250 30 Ag 1220  
10 Ag 1135 -57 Ag 1192  
11 Ag 887 -47 Ag 934  
12 Ag 405 -39 Ag 444  
13 Ag 319 -36 Ag 355  
14 Au 1008 -5 Au 1013  
15 Au 941 -0 Au 941  
16 Au 869 -32 Au 901  
17 Au 659 -24 Au 683  
18 Au 229   Au    
19 Au 85 -5 Au 90  
20 Bg 987 -1 Bg 988  
21 Bg 870 -58 Bg 928  
22 Bg 819 -53 Bg 872  
23 Bg 570   Bg    
24 Bg 189 -28 Bg 217  
25 Bu 3166 67 Bu 3099  
26 Bu 3070 25 Bu 3045  
27 Bu 3064 45 Bu 3019  
28 Bu 3027 74 Bu 2953  
29 Bu 1618 -11 Bu 1629  
30 Bu 1409 -23 Bu 1432  
31 Bu 1258 -37 Bu 1295  
32 Bu 1210 -45 Bu 1255  
33 Bu 1081 -105 Bu 1186  
34 Bu 918 -45 Bu 963  
35 Bu 491 -99 Bu 590  
36 Bu 134 -36 Bu 170  
The calculated vibrational frequencies were scaled by 0.8924

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.