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

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

PBEPBE/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3152 70 Ag 3082  
2 Ag 3064 59 Ag 3005  
3 Ag 3047 63 Ag 2984  
4 Ag 2920 74 Ag 2846  
5 Ag 1664 22 Ag 1642  
6 Ag 1394 -48 Ag 1442  
7 Ag 1372 -44 Ag 1416  
8 Ag 1347 13 Ag 1334  
9 Ag 1276 -4 Ag 1280  
10 Ag 1109 -78 Ag 1187  
11 Ag 970 -55 Ag 1025  
12 Ag 893 -31 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2962 57 Au 2905 mode number reassigned in CCCBDB
16 Au 1140 -72 Au 1212 mode number reassigned in CCCBDB
17 Au 991 -4 Au 995 mode number reassigned in CCCBDB
18 Au 881 -31 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 159        
22 Au 75        
23 Bg 2943 32 Bg 2911  
24 Bg 1248 -32 Bg 1280  
25 Bg 998        
26 Bg 991 -5 Bg 996 mode number reassigned in CCCBDB
27 Bg 879 -34 Bg 913 mode number reassigned in CCCBDB
28 Bg 542 -72 Bg 614 mode number reassigned in CCCBDB
29 Bg 193 -71 Bg 264 mode number reassigned in CCCBDB
30 Bu 3151 71 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3064 69 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3046 71 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2926 91 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1656 14 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1387 -58 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1373 -46 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1272        
38 Bu 1246 0 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1024        
40 Bu 904        
41 Bu 496 -56 Bu 552 mode number reassigned in CCCBDB
42 Bu 167        
The calculated vibrational frequencies were scaled by 0.9942

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.