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

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

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3081 -1 Ag 3082  
2 Ag 3013 8 Ag 3005  
3 Ag 2986 2 Ag 2984  
4 Ag 2862 16 Ag 2846  
5 Ag 1688 46 Ag 1642  
6 Ag 1488 46 Ag 1442  
7 Ag 1457 41 Ag 1416  
8 Ag 1405 71 Ag 1334  
9 Ag 1333 53 Ag 1280  
10 Ag 1141 -46 Ag 1187  
11 Ag 987 -38 Ag 1025  
12 Ag 887 -37 Ag 924  
13 Ag 563 161 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2902 -3 Au 2905 mode number reassigned in CCCBDB
16 Au 1211 -1 Au 1212 mode number reassigned in CCCBDB
17 Au 1049 54 Au 995 mode number reassigned in CCCBDB
18 Au 1001 89 Au 912 mode number reassigned in CCCBDB
19 Au 797 23 Au 774 mode number reassigned in CCCBDB
20 Au 571 -78 Au 649 mode number reassigned in CCCBDB
21 Au 138        
22 Au 74        
23 Bg 2880 -31 Bg 2911  
24 Bg 1308 28 Bg 1280  
25 Bg 1089        
26 Bg 1038 42 Bg 996 mode number reassigned in CCCBDB
27 Bg 996 83 Bg 913 mode number reassigned in CCCBDB
28 Bg 571 -43 Bg 614 mode number reassigned in CCCBDB
29 Bg 156 -108 Bg 264 mode number reassigned in CCCBDB
30 Bu 3081 1 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3013 18 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2986 11 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2867 32 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1683 41 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1490 45 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1454 35 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1337        
38 Bu 1315 69 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1079        
40 Bu 895        
41 Bu 513 -39 Bu 552 mode number reassigned in CCCBDB
42 Bu 180        
The calculated vibrational frequencies were scaled by 0.9029

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.