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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 3128 46 Ag 3082  
2 Ag 3052 47 Ag 3005  
3 Ag 3022 38 Ag 2984  
4 Ag 2893 47 Ag 2846  
5 Ag 1666 24 Ag 1642  
6 Ag 1473 31 Ag 1442  
7 Ag 1440 24 Ag 1416  
8 Ag 1377 43 Ag 1334  
9 Ag 1318 38 Ag 1280  
10 Ag 1130 -57 Ag 1187  
11 Ag 980 -45 Ag 1025  
12 Ag 890 -34 Ag 924  
13 Ag 563 161 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2934 29 Au 2905 mode number reassigned in CCCBDB
16 Au 1183 -29 Au 1212 mode number reassigned in CCCBDB
17 Au 1013 18 Au 995 mode number reassigned in CCCBDB
18 Au 935 23 Au 912 mode number reassigned in CCCBDB
19 Au 787 13 Au 774 mode number reassigned in CCCBDB
20 Au 561 -88 Au 649 mode number reassigned in CCCBDB
21 Au 146        
22 Au 78        
23 Bg 2911 0 Bg 2911  
24 Bg 1285 5 Bg 1280  
25 Bg 1054        
26 Bg 1013 17 Bg 996 mode number reassigned in CCCBDB
27 Bg 931 18 Bg 913 mode number reassigned in CCCBDB
28 Bg 556 -58 Bg 614 mode number reassigned in CCCBDB
29 Bg 174 -90 Bg 264 mode number reassigned in CCCBDB
30 Bu 3128 48 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3052 57 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3022 47 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2900 65 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1661 19 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1475 30 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1439 20 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1321        
38 Bu 1288 42 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1066        
40 Bu 900        
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.