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

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

B3LYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3044 39 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2909 63 Ag 2846  
5 Ag 1658 16 Ag 1642  
6 Ag 1484 42 Ag 1442  
7 Ag 1449 33 Ag 1416  
8 Ag 1361 27 Ag 1334  
9 Ag 1326 46 Ag 1280  
10 Ag 1125 -62 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 876 -48 Ag 924  
13 Ag 558 156 Ag 402  
14 Ag 263 -88 Ag 351  
15 Au 2948 43 Au 2905 mode number reassigned in CCCBDB
16 Au 1208 -4 Au 1212 mode number reassigned in CCCBDB
17 Au 1012 17 Au 995 mode number reassigned in CCCBDB
18 Au 929 17 Au 912 mode number reassigned in CCCBDB
19 Au 784 10 Au 774 mode number reassigned in CCCBDB
20 Au 556 -93 Au 649 mode number reassigned in CCCBDB
21 Au 143        
22 Au 76        
23 Bg 2925 14 Bg 2911  
24 Bg 1308 28 Bg 1280  
25 Bg 1044        
26 Bg 1014 18 Bg 996 mode number reassigned in CCCBDB
27 Bg 925 12 Bg 913 mode number reassigned in CCCBDB
28 Bg 551 -63 Bg 614 mode number reassigned in CCCBDB
29 Bg 170 -94 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3044 49 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3020 45 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2917 82 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1653 11 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1482 37 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1450 31 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1327        
38 Bu 1285 39 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1070        
40 Bu 879        
41 Bu 512 -40 Bu 552 mode number reassigned in CCCBDB
42 Bu 177        
The calculated vibrational frequencies were scaled by 0.962

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.