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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3110 25 Ag 3085  
2 Ag 3018 -36 Ag 3054  
3 Ag 3010 -44 Ag 3054  
4 Ag 3001 12 Ag 2989  
5 Ag 1619 -8 Ag 1627  
6 Ag 1547 -32 Ag 1579  
7 Ag 1372 -28 Ag 1400  
8 Ag 1275 -13 Ag 1288  
9 Ag 1254 34 Ag 1220  
10 Ag 1171 -21 Ag 1192  
11 Ag 908 -26 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 979 -34 Au 1013  
15 Au 896 -45 Au 941  
16 Au 833 -68 Au 901  
17 Au 658 -25 Au 683  
18 Au 232   Au    
19 Au 88 -2 Au 90  
20 Bg 952 -36 Bg 988  
21 Bg 833 -95 Bg 928  
22 Bg 809 -63 Bg 872  
23 Bg 569   Bg    
24 Bg 186 -31 Bg 217  
25 Bu 3110 11 Bu 3099  
26 Bu 3018 -27 Bu 3045  
27 Bu 3011 -8 Bu 3019  
28 Bu 3003 50 Bu 2953  
29 Bu 1600 -29 Bu 1629  
30 Bu 1406 -26 Bu 1432  
31 Bu 1265 -30 Bu 1295  
32 Bu 1229 -26 Bu 1255  
33 Bu 1112 -74 Bu 1186  
34 Bu 939 -24 Bu 963  
35 Bu 519 -71 Bu 590  
36 Bu 140 -30 Bu 170  
The calculated vibrational frequencies were scaled by 0.9471

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.