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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3076 -6 Ag 3082  
2 Ag 3015 10 Ag 3005  
3 Ag 2992 8 Ag 2984  
4 Ag 2886 40 Ag 2846  
5 Ag 1686 44 Ag 1642  
6 Ag 1495 53 Ag 1442  
7 Ag 1466 50 Ag 1416  
8 Ag 1385 51 Ag 1334  
9 Ag 1341 61 Ag 1280  
10 Ag 1137 -50 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 868 -56 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 265 -86 Ag 351  
15 Au 2925 20 Au 2905 mode number reassigned in CCCBDB
16 Au 1232 20 Au 1212 mode number reassigned in CCCBDB
17 Au 1056 61 Au 995 mode number reassigned in CCCBDB
18 Au 1005 93 Au 912 mode number reassigned in CCCBDB
19 Au 795 21 Au 774 mode number reassigned in CCCBDB
20 Au 569 -80 Au 649 mode number reassigned in CCCBDB
21 Au 138        
22 Au 73        
23 Bg 2903 -8 Bg 2911  
24 Bg 1327 47 Bg 1280  
25 Bg 1082        
26 Bg 1043 47 Bg 996 mode number reassigned in CCCBDB
27 Bg 1000 87 Bg 913 mode number reassigned in CCCBDB
28 Bg 569 -45 Bg 614 mode number reassigned in CCCBDB
29 Bg 154 -110 Bg 264 mode number reassigned in CCCBDB
30 Bu 3075 -5 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3015 20 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2992 17 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2892 57 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1681 39 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1494 49 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1464 45 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1341        
38 Bu 1311 65 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1086        
40 Bu 867        
41 Bu 514 -38 Bu 552 mode number reassigned in CCCBDB
42 Bu 182        
The calculated vibrational frequencies were scaled by 0.9056

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.