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

Compare vibrational frequencies in CCCBDB for C6H10 (1,5-Hexadiene)

BLYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3132 50 Ag 3082  
2 Ag 3060 55 Ag 3005  
3 Ag 3030 46 Ag 2984  
4 Ag 2902 56 Ag 2846  
5 Ag 1651 9 Ag 1642  
6 Ag 1431 -11 Ag 1442  
7 Ag 1409 -7 Ag 1416  
8 Ag 1353 19 Ag 1334  
9 Ag 1297 17 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 876 -48 Ag 924  
13 Ag 550 148 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2934 29 Au 2905 mode number reassigned in CCCBDB
16 Au 1156 -56 Au 1212 mode number reassigned in CCCBDB
17 Au 1008 13 Au 995 mode number reassigned in CCCBDB
18 Au 895 -17 Au 912 mode number reassigned in CCCBDB
19 Au 765 -9 Au 774 mode number reassigned in CCCBDB
20 Au 552 -97 Au 649 mode number reassigned in CCCBDB
21 Au 150        
22 Au 74        
23 Bg 2913 2 Bg 2911  
24 Bg 1267 -13 Bg 1280  
25 Bg 1020        
26 Bg 1009 13 Bg 996 mode number reassigned in CCCBDB
27 Bg 893 -20 Bg 913 mode number reassigned in CCCBDB
28 Bg 547 -67 Bg 614 mode number reassigned in CCCBDB
29 Bg 182 -82 Bg 264 mode number reassigned in CCCBDB
30 Bu 3132 52 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3060 65 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3029 54 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2911 76 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1644 2 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1434 -11 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1409 -10 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1298        
38 Bu 1260 14 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1035        
40 Bu 890        
41 Bu 496 -56 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9945

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.