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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3140 55 Ag 3085  
2 Ag 3037 -17 Ag 3054  
3 Ag 3023 -31 Ag 3054  
4 Ag 3015 26 Ag 2989  
5 Ag 1613 -14 Ag 1627  
6 Ag 1542 -37 Ag 1579  
7 Ag 1401 1 Ag 1400  
8 Ag 1298 10 Ag 1288  
9 Ag 1275 55 Ag 1220  
10 Ag 1183 -9 Ag 1192  
11 Ag 909 -25 Ag 934  
12 Ag 421 -23 Ag 444  
13 Ag 333 -22 Ag 355  
14 Au 973 -40 Au 1013  
15 Au 898 -43 Au 941  
16 Au 809 -92 Au 901  
17 Au 643 -40 Au 683  
18 Au 226   Au    
19 Au 88 -2 Au 90  
20 Bg 950 -38 Bg 988  
21 Bg 806 -122 Bg 928  
22 Bg 781 -91 Bg 872  
23 Bg 549   Bg    
24 Bg 180 -37 Bg 217  
25 Bu 3140 41 Bu 3099  
26 Bu 3038 -7 Bu 3045  
27 Bu 3026 7 Bu 3019  
28 Bu 3019 66 Bu 2953  
29 Bu 1591 -38 Bu 1629  
30 Bu 1445 13 Bu 1432  
31 Bu 1289 -6 Bu 1295  
32 Bu 1256 1 Bu 1255  
33 Bu 1106 -80 Bu 1186  
34 Bu 940 -23 Bu 963  
35 Bu 520 -70 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9653

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.