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

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

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 56 Ag 3082  
2 Ag 3062 57 Ag 3005  
3 Ag 3035 51 Ag 2984  
4 Ag 2912 66 Ag 2846  
5 Ag 1643 1 Ag 1642  
6 Ag 1439 -3 Ag 1442  
7 Ag 1412 -4 Ag 1416  
8 Ag 1359 25 Ag 1334  
9 Ag 1295 15 Ag 1280  
10 Ag 1104 -83 Ag 1187  
11 Ag 963 -62 Ag 1025  
12 Ag 874 -50 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2946 41 Au 2905 mode number reassigned in CCCBDB
16 Au 1162 -50 Au 1212 mode number reassigned in CCCBDB
17 Au 993 -2 Au 995 mode number reassigned in CCCBDB
18 Au 889 -23 Au 912 mode number reassigned in CCCBDB
19 Au 766 -8 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 153        
22 Au 79        
23 Bg 2926 15 Bg 2911  
24 Bg 1268 -12 Bg 1280  
25 Bg 1020        
26 Bg 994 -2 Bg 996 mode number reassigned in CCCBDB
27 Bg 887 -26 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 183 -81 Bg 264 mode number reassigned in CCCBDB
30 Bu 3138 58 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3062 67 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3035 60 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2919 84 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1636 -6 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1437 -8 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1411 -8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1294        
38 Bu 1263 17 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1040        
40 Bu 886        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9947

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.