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

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

PBEPBE/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 53 Ag 3082  
2 Ag 3054 49 Ag 3005  
3 Ag 3032 48 Ag 2984  
4 Ag 2904 58 Ag 2846  
5 Ag 1659 17 Ag 1642  
6 Ag 1419 -23 Ag 1442  
7 Ag 1390 -26 Ag 1416  
8 Ag 1352 18 Ag 1334  
9 Ag 1280 -0 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2946 41 Au 2905 mode number reassigned in CCCBDB
16 Au 1141 -71 Au 1212 mode number reassigned in CCCBDB
17 Au 989 -6 Au 995 mode number reassigned in CCCBDB
18 Au 874 -38 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 153        
22 Au 75        
23 Bg 2927 16 Bg 2911  
24 Bg 1251 -29 Bg 1280  
25 Bg 1004        
26 Bg 992 -4 Bg 996 mode number reassigned in CCCBDB
27 Bg 873 -40 Bg 913 mode number reassigned in CCCBDB
28 Bg 537 -77 Bg 614 mode number reassigned in CCCBDB
29 Bg 187 -77 Bg 264 mode number reassigned in CCCBDB
30 Bu 3134 54 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3054 59 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3032 57 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2912 77 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1652 10 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1418 -27 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1390 -29 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1276        
38 Bu 1248 2 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1024        
40 Bu 897        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 167        
The calculated vibrational frequencies were scaled by 0.9863

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.