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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3067 -18 Ag 3085  
2 Ag 3004 -50 Ag 3054  
3 Ag 2996 -58 Ag 3054  
4 Ag 2983 -6 Ag 2989  
5 Ag 1677 50 Ag 1627  
6 Ag 1588 9 Ag 1579  
7 Ag 1395 -5 Ag 1400  
8 Ag 1293 5 Ag 1288  
9 Ag 1275 55 Ag 1220  
10 Ag 1169 -23 Ag 1192  
11 Ag 906 -28 Ag 934  
12 Ag 417 -27 Ag 444  
13 Ag 335 -20 Ag 355  
14 Au 1033 20 Au 1013  
15 Au 968 27 Au 941  
16 Au 945 44 Au 901  
17 Au 691 8 Au 683  
18 Au 239   Au    
19 Au 90 -0 Au 90  
20 Bg 1008 20 Bg 988  
21 Bg 947 19 Bg 928  
22 Bg 885 13 Bg 872  
23 Bg 597   Bg    
24 Bg 193 -24 Bg 217  
25 Bu 3067 -32 Bu 3099  
26 Bu 3007 -38 Bu 3045  
27 Bu 2996 -23 Bu 3019  
28 Bu 2982 29 Bu 2953  
29 Bu 1642 13 Bu 1629  
30 Bu 1427 -5 Bu 1432  
31 Bu 1284 -11 Bu 1295  
32 Bu 1241 -14 Bu 1255  
33 Bu 1092 -94 Bu 1186  
34 Bu 929 -34 Bu 963  
35 Bu 515 -75 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9034

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.