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

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

B3LYP/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3039 34 Ag 3005  
3 Ag 3015 31 Ag 2984  
4 Ag 2893 47 Ag 2846  
5 Ag 1665 23 Ag 1642  
6 Ag 1435 -7 Ag 1442  
7 Ag 1407 -9 Ag 1416  
8 Ag 1369 35 Ag 1334  
9 Ag 1289 9 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2930 25 Au 2905 mode number reassigned in CCCBDB
16 Au 1158 -54 Au 1212 mode number reassigned in CCCBDB
17 Au 1001 6 Au 995 mode number reassigned in CCCBDB
18 Au 900 -12 Au 912 mode number reassigned in CCCBDB
19 Au 765 -9 Au 774 mode number reassigned in CCCBDB
20 Au 549 -100 Au 649 mode number reassigned in CCCBDB
21 Au 150        
22 Au 79        
23 Bg 2911 0 Bg 2911  
24 Bg 1265 -15 Bg 1280  
25 Bg 1022        
26 Bg 1002 6 Bg 996 mode number reassigned in CCCBDB
27 Bg 897 -16 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 181 -83 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3039 44 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3014 39 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2900 65 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1658 16 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1437 -8 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1406 -13 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1288        
38 Bu 1262 16 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1032        
40 Bu 890        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9608

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.