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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 56 Ag 3082  
2 Ag 3061 56 Ag 3005  
3 Ag 3041 57 Ag 2984  
4 Ag 2923 77 Ag 2846  
5 Ag 1655 13 Ag 1642  
6 Ag 1474 32 Ag 1442  
7 Ag 1439 23 Ag 1416  
8 Ag 1350 16 Ag 1334  
9 Ag 1320 40 Ag 1280  
10 Ag 1128 -59 Ag 1187  
11 Ag 977 -48 Ag 1025  
12 Ag 887 -37 Ag 924  
13 Ag 560 158 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2968 63 Au 2905 mode number reassigned in CCCBDB
16 Au 1198 -14 Au 1212 mode number reassigned in CCCBDB
17 Au 1002 7 Au 995 mode number reassigned in CCCBDB
18 Au 904 -8 Au 912 mode number reassigned in CCCBDB
19 Au 778 4 Au 774 mode number reassigned in CCCBDB
20 Au 552 -97 Au 649 mode number reassigned in CCCBDB
21 Au 150        
22 Au 71        
23 Bg 2945 34 Bg 2911  
24 Bg 1301 21 Bg 1280  
25 Bg 1031        
26 Bg 1004 8 Bg 996 mode number reassigned in CCCBDB
27 Bg 901 -12 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 176 -88 Bg 264 mode number reassigned in CCCBDB
30 Bu 3138 58 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3061 66 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3041 66 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2932 97 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1650 8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1470 25 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1441 22 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1321        
38 Bu 1275 29 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1066        
40 Bu 894        
41 Bu 509 -43 Bu 552 mode number reassigned in CCCBDB
42 Bu 168        
The calculated vibrational frequencies were scaled by 0.9909

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.