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

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

HF/6-311+G(3df,2p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3055 -27 Ag 3082  
2 Ag 2990 -15 Ag 3005  
3 Ag 2970 -14 Ag 2984  
4 Ag 2856 10 Ag 2846  
5 Ag 1672 30 Ag 1642  
6 Ag 1457 15 Ag 1442  
7 Ag 1431 15 Ag 1416  
8 Ag 1410 76 Ag 1334  
9 Ag 1307 27 Ag 1280  
10 Ag 1118 -69 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 874 -50 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2891 -14 Au 2905 mode number reassigned in CCCBDB
16 Au 1191 -21 Au 1212 mode number reassigned in CCCBDB
17 Au 1033 38 Au 995 mode number reassigned in CCCBDB
18 Au 968 56 Au 912 mode number reassigned in CCCBDB
19 Au 778 4 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 76        
23 Bg 2868 -43 Bg 2911  
24 Bg 1296 16 Bg 1280  
25 Bg 1063        
26 Bg 1020 24 Bg 996 mode number reassigned in CCCBDB
27 Bg 964 51 Bg 913 mode number reassigned in CCCBDB
28 Bg 563 -51 Bg 614 mode number reassigned in CCCBDB
29 Bg 172 -92 Bg 264 mode number reassigned in CCCBDB
30 Bu 3055 -25 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2990 -5 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2970 -5 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2861 26 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1664 22 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1461 16 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1426 7 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1310        
38 Bu 1295 49 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1045        
40 Bu 884        
41 Bu 499 -53 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.9086

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.