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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 3124 39 Ag 3085  
2 Ag 3031 -23 Ag 3054  
3 Ag 3021 -33 Ag 3054  
4 Ag 3015 26 Ag 2989  
5 Ag 1605 -22 Ag 1627  
6 Ag 1536 -43 Ag 1579  
7 Ag 1370 -30 Ag 1400  
8 Ag 1268 -20 Ag 1288  
9 Ag 1251 31 Ag 1220  
10 Ag 1168 -24 Ag 1192  
11 Ag 902 -32 Ag 934  
12 Ag 420 -24 Ag 444  
13 Ag 331 -24 Ag 355  
14 Au 964 -49 Au 1013  
15 Au 886 -55 Au 941  
16 Au 769 -132 Au 901  
17 Au 631 -52 Au 683  
18 Au 222   Au    
19 Au 87 -3 Au 90  
20 Bg 939 -49 Bg 988  
21 Bg 774 -154 Bg 928  
22 Bg 752 -120 Bg 872  
23 Bg 552   Bg    
24 Bg 173 -44 Bg 217  
25 Bu 3124 25 Bu 3099  
26 Bu 3031 -14 Bu 3045  
27 Bu 3022 3 Bu 3019  
28 Bu 3016 63 Bu 2953  
29 Bu 1588 -41 Bu 1629  
30 Bu 1408 -24 Bu 1432  
31 Bu 1260 -35 Bu 1295  
32 Bu 1222 -33 Bu 1255  
33 Bu 1103 -83 Bu 1186  
34 Bu 932 -31 Bu 963  
35 Bu 515 -75 Bu 590  
36 Bu 137 -33 Bu 170  
The calculated vibrational frequencies were scaled by 0.9528

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.