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

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

B3LYP/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 35 Ag 3082  
2 Ag 3044 39 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2895 49 Ag 2846  
5 Ag 1661 19 Ag 1642  
6 Ag 1428 -14 Ag 1442  
7 Ag 1404 -12 Ag 1416  
8 Ag 1363 29 Ag 1334  
9 Ag 1291 11 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 554 152 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2931 26 Au 2905 mode number reassigned in CCCBDB
16 Au 1157 -55 Au 1212 mode number reassigned in CCCBDB
17 Au 1011 16 Au 995 mode number reassigned in CCCBDB
18 Au 910 -2 Au 912 mode number reassigned in CCCBDB
19 Au 765 -9 Au 774 mode number reassigned in CCCBDB
20 Au 555 -94 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 80        
23 Bg 2911 -0 Bg 2911  
24 Bg 1265 -15 Bg 1280  
25 Bg 1026        
26 Bg 1010 14 Bg 996 mode number reassigned in CCCBDB
27 Bg 908 -5 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 187 -77 Bg 264 mode number reassigned in CCCBDB
30 Bu 3116 36 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3044 49 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2903 68 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1654 12 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1430 -15 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1404 -15 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1292        
38 Bu 1259 13 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1031        
40 Bu 892        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.965

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.