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

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

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 32 Ag 3085  
2 Ag 3033 -21 Ag 3054  
3 Ag 3023 -31 Ag 3054  
4 Ag 3018 29 Ag 2989  
5 Ag 1649 22 Ag 1627  
6 Ag 1590 11 Ag 1579  
7 Ag 1383 -17 Ag 1400  
8 Ag 1275 -13 Ag 1288  
9 Ag 1264 44 Ag 1220  
10 Ag 1179 -13 Ag 1192  
11 Ag 908 -26 Ag 934  
12 Ag 426 -18 Ag 444  
13 Ag 332 -23 Ag 355  
14 Au 1014 1 Au 1013  
15 Au 928 -13 Au 941  
16 Au 881 -20 Au 901  
17 Au 680 -3 Au 683  
18 Au 246   Au    
19 Au 96 6 Au 90  
20 Bg 983 -5 Bg 988  
21 Bg 885 -43 Bg 928  
22 Bg 857 -15 Bg 872  
23 Bg 589   Bg    
24 Bg 216 -1 Bg 217  
25 Bu 3117 18 Bu 3099  
26 Bu 3033 -12 Bu 3045  
27 Bu 3028 9 Bu 3019  
28 Bu 3017 64 Bu 2953  
29 Bu 1642 13 Bu 1629  
30 Bu 1413 -19 Bu 1432  
31 Bu 1274 -21 Bu 1295  
32 Bu 1228 -27 Bu 1255  
33 Bu 1123 -63 Bu 1186  
34 Bu 942 -21 Bu 963  
35 Bu 514 -76 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.951

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.