return to home page

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

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

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3120 35 Ag 3085  
2 Ag 3031 -23 Ag 3054  
3 Ag 3012 -42 Ag 3054  
4 Ag 2998 9 Ag 2989  
5 Ag 1627 0 Ag 1627  
6 Ag 1561 -18 Ag 1579  
7 Ag 1418 18 Ag 1400  
8 Ag 1317 29 Ag 1288  
9 Ag 1289 69 Ag 1220  
10 Ag 1197 5 Ag 1192  
11 Ag 927 -7 Ag 934  
12 Ag 429 -15 Ag 444  
13 Ag 338 -17 Ag 355  
14 Au 985 -28 Au 1013  
15 Au 910 -31 Au 941  
16 Au 873 -28 Au 901  
17 Au 661 -22 Au 683  
18 Au 226   Au    
19 Au 85 -5 Au 90  
20 Bg 963 -25 Bg 988  
21 Bg 873 -55 Bg 928  
22 Bg 791 -81 Bg 872  
23 Bg 568   Bg    
24 Bg 174 -43 Bg 217  
25 Bu 3120 21 Bu 3099  
26 Bu 3031 -14 Bu 3045  
27 Bu 3013 -6 Bu 3019  
28 Bu 3000 47 Bu 2953  
29 Bu 1608 -21 Bu 1629  
30 Bu 1456 24 Bu 1432  
31 Bu 1304 9 Bu 1295  
32 Bu 1277 22 Bu 1255  
33 Bu 1126 -60 Bu 1186  
34 Bu 956 -7 Bu 963  
35 Bu 529 -61 Bu 590  
36 Bu 142 -28 Bu 170  
The calculated vibrational frequencies were scaled by 0.9568

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.