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

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

BLYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3124 42 Ag 3082  
2 Ag 3052 47 Ag 3005  
3 Ag 3024 40 Ag 2984  
4 Ag 2906 60 Ag 2846  
5 Ag 1644 2 Ag 1642  
6 Ag 1438 -4 Ag 1442  
7 Ag 1411 -5 Ag 1416  
8 Ag 1355 21 Ag 1334  
9 Ag 1298 18 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 963 -62 Ag 1025  
12 Ag 876 -48 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2937 32 Au 2905 mode number reassigned in CCCBDB
16 Au 1167 -45 Au 1212 mode number reassigned in CCCBDB
17 Au 1000 5 Au 995 mode number reassigned in CCCBDB
18 Au 893 -19 Au 912 mode number reassigned in CCCBDB
19 Au 769 -5 Au 774 mode number reassigned in CCCBDB
20 Au 548 -101 Au 649 mode number reassigned in CCCBDB
21 Au 147        
22 Au 72        
23 Bg 2915 4 Bg 2911  
24 Bg 1274 -6 Bg 1280  
25 Bg 1019        
26 Bg 1001 5 Bg 996 mode number reassigned in CCCBDB
27 Bg 891 -22 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 175 -89 Bg 264 mode number reassigned in CCCBDB
30 Bu 3124 44 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3051 56 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3024 49 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2915 80 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1638 -4 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1440 -5 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1408 -11 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1297        
38 Bu 1267 21 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1040        
40 Bu 885        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9961

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.