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

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

B3LYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3105 23 Ag 3082  
2 Ag 3033 28 Ag 3005  
3 Ag 3011 27 Ag 2984  
4 Ag 2893 47 Ag 2846  
5 Ag 1652 10 Ag 1642  
6 Ag 1431 -11 Ag 1442  
7 Ag 1408 -8 Ag 1416  
8 Ag 1366 32 Ag 1334  
9 Ag 1295 15 Ag 1280  
10 Ag 1108 -79 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2925 20 Au 2905 mode number reassigned in CCCBDB
16 Au 1166 -46 Au 1212 mode number reassigned in CCCBDB
17 Au 1007 12 Au 995 mode number reassigned in CCCBDB
18 Au 915 3 Au 912 mode number reassigned in CCCBDB
19 Au 768 -6 Au 774 mode number reassigned in CCCBDB
20 Au 552 -97 Au 649 mode number reassigned in CCCBDB
21 Au 154        
22 Au 78        
23 Bg 2904 -7 Bg 2911  
24 Bg 1270 -10 Bg 1280  
25 Bg 1028        
26 Bg 1004 8 Bg 996 mode number reassigned in CCCBDB
27 Bg 912 -1 Bg 913 mode number reassigned in CCCBDB
28 Bg 552 -62 Bg 614 mode number reassigned in CCCBDB
29 Bg 185 -79 Bg 264 mode number reassigned in CCCBDB
30 Bu 3105 25 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3033 38 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3011 36 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2901 66 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1646 4 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1432 -13 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1408 -11 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1295        
38 Bu 1268 22 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1038        
40 Bu 890        
41 Bu 502 -50 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9651

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.