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

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

LSDA/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3125 43 Ag 3082  
2 Ag 3036 31 Ag 3005  
3 Ag 3024 40 Ag 2984  
4 Ag 2889 43 Ag 2846  
5 Ag 1678 36 Ag 1642  
6 Ag 1393 -49 Ag 1442  
7 Ag 1358 -58 Ag 1416  
8 Ag 1350 16 Ag 1334  
9 Ag 1257 -23 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 907 -17 Ag 924  
13 Ag 558 156 Ag 402  
14 Ag 269 -82 Ag 351  
15 Au 2932 27 Au 2905 mode number reassigned in CCCBDB
16 Au 1115 -97 Au 1212 mode number reassigned in CCCBDB
17 Au 977 -18 Au 995 mode number reassigned in CCCBDB
18 Au 869 -43 Au 912 mode number reassigned in CCCBDB
19 Au 751 -23 Au 774 mode number reassigned in CCCBDB
20 Au 549 -100 Au 649 mode number reassigned in CCCBDB
21 Au 168        
22 Au 82        
23 Bg 2914 3 Bg 2911  
24 Bg 1224 -56 Bg 1280  
25 Bg 995        
26 Bg 981 -15 Bg 996 mode number reassigned in CCCBDB
27 Bg 865 -48 Bg 913 mode number reassigned in CCCBDB
28 Bg 540 -74 Bg 614 mode number reassigned in CCCBDB
29 Bg 214 -50 Bg 264 mode number reassigned in CCCBDB
30 Bu 3124 44 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3036 41 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3023 48 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2897 62 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1670 28 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1388 -57 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1362 -57 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1251        
38 Bu 1235 -11 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1012        
40 Bu 910        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9813

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.