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

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

mPW1PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3106 24 Ag 3082  
2 Ag 3032 27 Ag 3005  
3 Ag 3010 26 Ag 2984  
4 Ag 2886 40 Ag 2846  
5 Ag 1667 25 Ag 1642  
6 Ag 1435 -7 Ag 1442  
7 Ag 1401 -15 Ag 1416  
8 Ag 1371 37 Ag 1334  
9 Ag 1282 2 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 883 -41 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2930 25 Au 2905 mode number reassigned in CCCBDB
16 Au 1155 -57 Au 1212 mode number reassigned in CCCBDB
17 Au 994 -1 Au 995 mode number reassigned in CCCBDB
18 Au 893 -19 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 546 -103 Au 649 mode number reassigned in CCCBDB
21 Au 147        
22 Au 82        
23 Bg 2910 -1 Bg 2911  
24 Bg 1262 -18 Bg 1280  
25 Bg 1017        
26 Bg 996 0 Bg 996 mode number reassigned in CCCBDB
27 Bg 891 -22 Bg 913 mode number reassigned in CCCBDB
28 Bg 539 -75 Bg 614 mode number reassigned in CCCBDB
29 Bg 184 -80 Bg 264 mode number reassigned in CCCBDB
30 Bu 3106 26 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3032 37 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3010 35 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2893 58 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1659 17 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1435 -10 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1399 -20 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1280        
38 Bu 1259 13 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1026        
40 Bu 895        
41 Bu 492 -60 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9483

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.