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

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

LSDA/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3127 45 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3028 44 Ag 2984  
4 Ag 2889 43 Ag 2846  
5 Ag 1672 30 Ag 1642  
6 Ag 1379 -63 Ag 1442  
7 Ag 1349 -67 Ag 1416  
8 Ag 1338 4 Ag 1334  
9 Ag 1255 -25 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 905 -19 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 266 -85 Ag 351  
15 Au 2930 25 Au 2905 mode number reassigned in CCCBDB
16 Au 1109 -103 Au 1212 mode number reassigned in CCCBDB
17 Au 985 -10 Au 995 mode number reassigned in CCCBDB
18 Au 878 -34 Au 912 mode number reassigned in CCCBDB
19 Au 748 -26 Au 774 mode number reassigned in CCCBDB
20 Au 552 -97 Au 649 mode number reassigned in CCCBDB
21 Au 168        
22 Au 83        
23 Bg 2912 1 Bg 2911  
24 Bg 1220 -60 Bg 1280  
25 Bg 995        
26 Bg 989 -7 Bg 996 mode number reassigned in CCCBDB
27 Bg 874 -39 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 219 -45 Bg 264 mode number reassigned in CCCBDB
30 Bu 3126 46 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3028 53 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2897 62 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1663 21 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1375 -70 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1354 -65 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1251        
38 Bu 1228 -18 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1007        
40 Bu 911        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.984

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.