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

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

B3LYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3122 40 Ag 3082  
2 Ag 3046 41 Ag 3005  
3 Ag 3024 40 Ag 2984  
4 Ag 2901 55 Ag 2846  
5 Ag 1653 11 Ag 1642  
6 Ag 1433 -9 Ag 1442  
7 Ag 1406 -10 Ag 1416  
8 Ag 1368 34 Ag 1334  
9 Ag 1289 9 Ag 1280  
10 Ag 1104 -83 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 554 152 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2939 34 Au 2905 mode number reassigned in CCCBDB
16 Au 1160 -52 Au 1212 mode number reassigned in CCCBDB
17 Au 997 2 Au 995 mode number reassigned in CCCBDB
18 Au 904 -8 Au 912 mode number reassigned in CCCBDB
19 Au 764 -10 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 78        
23 Bg 2920 9 Bg 2911  
24 Bg 1265 -15 Bg 1280  
25 Bg 1023        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 901 -12 Bg 913 mode number reassigned in CCCBDB
28 Bg 546 -68 Bg 614 mode number reassigned in CCCBDB
29 Bg 180 -84 Bg 264 mode number reassigned in CCCBDB
30 Bu 3122 42 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3046 51 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3024 49 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2908 73 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1645 3 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1432 -13 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1405 -14 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1288        
38 Bu 1264 18 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1035        
40 Bu 889        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9642

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.