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

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

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 27 Ag 3082  
2 Ag 3035 30 Ag 3005  
3 Ag 3014 30 Ag 2984  
4 Ag 2896 50 Ag 2846  
5 Ag 1655 13 Ag 1642  
6 Ag 1432 -10 Ag 1442  
7 Ag 1405 -11 Ag 1416  
8 Ag 1365 31 Ag 1334  
9 Ag 1292 12 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 880 -44 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2931 26 Au 2905 mode number reassigned in CCCBDB
16 Au 1165 -47 Au 1212 mode number reassigned in CCCBDB
17 Au 1004 9 Au 995 mode number reassigned in CCCBDB
18 Au 908 -4 Au 912 mode number reassigned in CCCBDB
19 Au 768 -6 Au 774 mode number reassigned in CCCBDB
20 Au 550 -99 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 73        
23 Bg 2910 -1 Bg 2911  
24 Bg 1272 -8 Bg 1280  
25 Bg 1023        
26 Bg 1002 6 Bg 996 mode number reassigned in CCCBDB
27 Bg 905 -8 Bg 913 mode number reassigned in CCCBDB
28 Bg 548 -66 Bg 614 mode number reassigned in CCCBDB
29 Bg 176 -88 Bg 264 mode number reassigned in CCCBDB
30 Bu 3108 28 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3035 40 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3013 38 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2904 69 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1648 6 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1433 -12 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1402 -17 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1292        
38 Bu 1267 21 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1035        
40 Bu 889        
41 Bu 499 -53 Bu 552 mode number reassigned in CCCBDB
42 Bu 172        
The calculated vibrational frequencies were scaled by 0.9668

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.