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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3129 47 Ag 3082  
2 Ag 3060 55 Ag 3005  
3 Ag 3025 41 Ag 2984  
4 Ag 2902 56 Ag 2846  
5 Ag 1663 21 Ag 1642  
6 Ag 1460 18 Ag 1442  
7 Ag 1428 12 Ag 1416  
8 Ag 1374 40 Ag 1334  
9 Ag 1304 24 Ag 1280  
10 Ag 1110 -77 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2935 30 Au 2905 mode number reassigned in CCCBDB
16 Au 1171 -41 Au 1212 mode number reassigned in CCCBDB
17 Au 1001 6 Au 995 mode number reassigned in CCCBDB
18 Au 883 -29 Au 912 mode number reassigned in CCCBDB
19 Au 771 -3 Au 774 mode number reassigned in CCCBDB
20 Au 551 -98 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 78        
23 Bg 2914 3 Bg 2911  
24 Bg 1279 -1 Bg 1280  
25 Bg 1030        
26 Bg 1003 7 Bg 996 mode number reassigned in CCCBDB
27 Bg 881 -32 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 182 -82 Bg 264 mode number reassigned in CCCBDB
30 Bu 3129 49 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3060 65 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3025 50 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2909 74 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1657 15 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1464 19 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1425 6 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1303        
38 Bu 1274 28 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1045        
40 Bu 891        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9919

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.