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

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

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 35 Ag 3082  
2 Ag 3044 39 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2916 70 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1430 -12 Ag 1442  
7 Ag 1388 -28 Ag 1416  
8 Ag 1370 36 Ag 1334  
9 Ag 1270 -10 Ag 1280  
10 Ag 1088 -99 Ag 1187  
11 Ag 947 -78 Ag 1025  
12 Ag 872 -52 Ag 924  
13 Ag 540 138 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2962 57 Au 2905 mode number reassigned in CCCBDB
16 Au 1153 -59 Au 1212 mode number reassigned in CCCBDB
17 Au 995 -0 Au 995 mode number reassigned in CCCBDB
18 Au 884 -28 Au 912 mode number reassigned in CCCBDB
19 Au 751 -23 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 159        
22 Au 77        
23 Bg 2939 28 Bg 2911  
24 Bg 1259 -21 Bg 1280  
25 Bg 1003        
26 Bg 983 -13 Bg 996 mode number reassigned in CCCBDB
27 Bg 880 -33 Bg 913 mode number reassigned in CCCBDB
28 Bg 542 -72 Bg 614 mode number reassigned in CCCBDB
29 Bg 162 -102 Bg 264 mode number reassigned in CCCBDB
30 Bu 3117 37 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3044 49 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3020 45 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2921 86 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1648 6 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1432 -13 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1385 -34 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1268        
38 Bu 1253 7 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1012        
40 Bu 882        
41 Bu 480 -72 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9657

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.