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

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

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3121 36 Ag 3085  
2 Ag 3023 -31 Ag 3054  
3 Ag 3010 -44 Ag 3054  
4 Ag 3006 17 Ag 2989  
5 Ag 1614 -13 Ag 1627  
6 Ag 1542 -37 Ag 1579  
7 Ag 1401 1 Ag 1400  
8 Ag 1309 21 Ag 1288  
9 Ag 1282 62 Ag 1220  
10 Ag 1194 2 Ag 1192  
11 Ag 921 -13 Ag 934  
12 Ag 424 -20 Ag 444  
13 Ag 336 -19 Ag 355  
14 Au 948 -65 Au 1013  
15 Au 877 -64 Au 941  
16 Au 767 -134 Au 901  
17 Au 604 -79 Au 683  
18 Au 208   Au    
19 Au 83 -7 Au 90  
20 Bg 929 -59 Bg 988  
21 Bg 767 -161 Bg 928  
22 Bg 703 -169 Bg 872  
23 Bg 529   Bg    
24 Bg 152 -65 Bg 217  
25 Bu 3122 23 Bu 3099  
26 Bu 3024 -21 Bu 3045  
27 Bu 3012 -7 Bu 3019  
28 Bu 3006 53 Bu 2953  
29 Bu 1590 -39 Bu 1629  
30 Bu 1446 14 Bu 1432  
31 Bu 1295 0 Bu 1295  
32 Bu 1267 12 Bu 1255  
33 Bu 1117 -69 Bu 1186  
34 Bu 948 -15 Bu 963  
35 Bu 525 -65 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.976

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.