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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3112 30 Ag 3082  
2 Ag 3042 37 Ag 3005  
3 Ag 3014 30 Ag 2984  
4 Ag 2894 48 Ag 2846  
5 Ag 1668 26 Ag 1642  
6 Ag 1451 9 Ag 1442  
7 Ag 1418 2 Ag 1416  
8 Ag 1377 43 Ag 1334  
9 Ag 1295 15 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 967 -58 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2931 26 Au 2905 mode number reassigned in CCCBDB
16 Au 1167 -45 Au 1212 mode number reassigned in CCCBDB
17 Au 1002 7 Au 995 mode number reassigned in CCCBDB
18 Au 898 -14 Au 912 mode number reassigned in CCCBDB
19 Au 768 -6 Au 774 mode number reassigned in CCCBDB
20 Au 549 -100 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 80        
23 Bg 2911 0 Bg 2911  
24 Bg 1274 -6 Bg 1280  
25 Bg 1029        
26 Bg 1003 7 Bg 996 mode number reassigned in CCCBDB
27 Bg 896 -17 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 181 -83 Bg 264 mode number reassigned in CCCBDB
30 Bu 3112 32 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3042 47 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3014 39 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2901 66 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1662 20 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1454 9 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1415 -4 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1295        
38 Bu 1270 24 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1037        
40 Bu 891        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9603

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.