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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3184 102 Ag 3082  
2 Ag 3075 70 Ag 3005  
3 Ag 3046 62 Ag 2984  
4 Ag 2963 117 Ag 2846  
5 Ag 1661 19 Ag 1642  
6 Ag 1474 32 Ag 1442  
7 Ag 1407 -9 Ag 1416  
8 Ag 1363 29 Ag 1334  
9 Ag 1268 -12 Ag 1280  
10 Ag 1092 -95 Ag 1187  
11 Ag 953 -72 Ag 1025  
12 Ag 870 -54 Ag 924  
13 Ag 528 126 Ag 402  
14 Ag 238 -113 Ag 351  
15 Au 3058 153 Au 2905 mode number reassigned in CCCBDB
16 Au 1150 -62 Au 1212 mode number reassigned in CCCBDB
17 Au 987 -8 Au 995 mode number reassigned in CCCBDB
18 Au 868 -44 Au 912 mode number reassigned in CCCBDB
19 Au 751 -23 Au 774 mode number reassigned in CCCBDB
20 Au 526 -123 Au 649 mode number reassigned in CCCBDB
21 Au 115        
22 Au 60        
23 Bg 3044 133 Bg 2911  
24 Bg 1257 -23 Bg 1280  
25 Bg 1011        
26 Bg 988 -8 Bg 996 mode number reassigned in CCCBDB
27 Bg 867 -46 Bg 913 mode number reassigned in CCCBDB
28 Bg 520 -94 Bg 614 mode number reassigned in CCCBDB
29 Bg 134 -130 Bg 264 mode number reassigned in CCCBDB
30 Bu 3184 104 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3075 80 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3046 71 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2971 136 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1657 15 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1484 39 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1401 -18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1266        
38 Bu 1254 8 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1014        
40 Bu 878        
41 Bu 474 -78 Bu 552 mode number reassigned in CCCBDB
42 Bu 157        
The calculated vibrational frequencies were scaled by 0.9136

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.