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

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

B2PLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 29 Ag 3085  
2 Ag 3033 -21 Ag 3054  
3 Ag 3021 -33 Ag 3054  
4 Ag 3015 26 Ag 2989  
5 Ag 1635 8 Ag 1627  
6 Ag 1574 -5 Ag 1579  
7 Ag 1392 -8 Ag 1400  
8 Ag 1286 -2 Ag 1288  
9 Ag 1270 50 Ag 1220  
10 Ag 1180 -12 Ag 1192  
11 Ag 913 -21 Ag 934  
12 Ag 425 -19 Ag 444  
13 Ag 334 -21 Ag 355  
14 Au 1009 -4 Au 1013  
15 Au 926 -15 Au 941  
16 Au 873 -28 Au 901  
17 Au 675 -8 Au 683  
18 Au 242   Au    
19 Au 94 4 Au 90  
20 Bg 980 -8 Bg 988  
21 Bg 874 -54 Bg 928  
22 Bg 843 -29 Bg 872  
23 Bg 587   Bg    
24 Bg 207 -10 Bg 217  
25 Bu 3114 15 Bu 3099  
26 Bu 3032 -13 Bu 3045  
27 Bu 3025 6 Bu 3019  
28 Bu 3014 61 Bu 2953  
29 Bu 1625 -4 Bu 1629  
30 Bu 1425 -7 Bu 1432  
31 Bu 1280 -15 Bu 1295  
32 Bu 1240 -15 Bu 1255  
33 Bu 1118 -68 Bu 1186  
34 Bu 944 -19 Bu 963  
35 Bu 518 -72 Bu 590  
36 Bu 141 -29 Bu 170  
The calculated vibrational frequencies were scaled by 0.9492

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.