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

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

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3140 58 Ag 3082  
2 Ag 3057 52 Ag 3005  
3 Ag 3029 45 Ag 2984  
4 Ag 2917 71 Ag 2846  
5 Ag 1645 3 Ag 1642  
6 Ag 1450 8 Ag 1442  
7 Ag 1409 -7 Ag 1416  
8 Ag 1371 37 Ag 1334  
9 Ag 1290 10 Ag 1280  
10 Ag 1113 -74 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 880 -44 Ag 924  
13 Ag 548 146 Ag 402  
14 Ag 258 -93 Ag 351  
15 Au 2972 67 Au 2905 mode number reassigned in CCCBDB
16 Au 1162 -50 Au 1212 mode number reassigned in CCCBDB
17 Au 1007 12 Au 995 mode number reassigned in CCCBDB
18 Au 926 14 Au 912 mode number reassigned in CCCBDB
19 Au 770 -4 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 154        
22 Au 74        
23 Bg 2945 34 Bg 2911  
24 Bg 1264 -16 Bg 1280  
25 Bg 1026        
26 Bg 1001 5 Bg 996 mode number reassigned in CCCBDB
27 Bg 921 8 Bg 913 mode number reassigned in CCCBDB
28 Bg 555 -59 Bg 614 mode number reassigned in CCCBDB
29 Bg 154 -110 Bg 264 mode number reassigned in CCCBDB
30 Bu 3140 60 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3056 61 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3029 54 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2922 87 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1639 -3 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1452 7 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1407 -12 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1292        
38 Bu 1268 22 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1040        
40 Bu 891        
41 Bu 491 -61 Bu 552 mode number reassigned in CCCBDB
42 Bu 172        
The calculated vibrational frequencies were scaled by 0.9684

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.