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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 3019 -63 Ag 3082  
2 Ag 2945 -60 Ag 3005  
3 Ag 2926 -58 Ag 2984  
4 Ag 2812 -34 Ag 2846  
5 Ag 1593 -49 Ag 1642  
6 Ag 1419 -23 Ag 1442  
7 Ag 1385 -31 Ag 1416  
8 Ag 1299 -35 Ag 1334  
9 Ag 1270 -10 Ag 1280  
10 Ag 1085 -102 Ag 1187  
11 Ag 941 -84 Ag 1025  
12 Ag 854 -70 Ag 924  
13 Ag 539 137 Ag 402  
14 Ag 252 -99 Ag 351  
15 Au 2856 -49 Au 2905 mode number reassigned in CCCBDB
16 Au 1153 -59 Au 1212 mode number reassigned in CCCBDB
17 Au 964 -31 Au 995 mode number reassigned in CCCBDB
18 Au 870 -42 Au 912 mode number reassigned in CCCBDB
19 Au 749 -25 Au 774 mode number reassigned in CCCBDB
20 Au 531 -118 Au 649 mode number reassigned in CCCBDB
21 Au 145        
22 Au 69        
23 Bg 2833 -78 Bg 2911  
24 Bg 1252 -28 Bg 1280  
25 Bg 992        
26 Bg 966 -30 Bg 996 mode number reassigned in CCCBDB
27 Bg 867 -46 Bg 913 mode number reassigned in CCCBDB
28 Bg 525 -89 Bg 614 mode number reassigned in CCCBDB
29 Bg 170 -94 Bg 264 mode number reassigned in CCCBDB
30 Bu 3019 -61 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2945 -50 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2926 -49 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2821 -14 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1588 -54 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1415 -30 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1387 -32 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1271        
38 Bu 1227 -19 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1025        
40 Bu 861        
41 Bu 490 -62 Bu 552 mode number reassigned in CCCBDB
42 Bu 162        
The calculated vibrational frequencies were scaled by 0.9535

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.