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

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

LSDA/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3031 26 Ag 3005  
3 Ag 3018 34 Ag 2984  
4 Ag 2892 46 Ag 2846  
5 Ag 1669 27 Ag 1642  
6 Ag 1445 3 Ag 1442  
7 Ag 1407 -9 Ag 1416  
8 Ag 1340 6 Ag 1334  
9 Ag 1299 19 Ag 1280  
10 Ag 1130 -57 Ag 1187  
11 Ag 987 -38 Ag 1025  
12 Ag 909 -15 Ag 924  
13 Ag 573 171 Ag 402  
14 Ag 282 -69 Ag 351  
15 Au 2939 34 Au 2905 mode number reassigned in CCCBDB
16 Au 1173 -39 Au 1212 mode number reassigned in CCCBDB
17 Au 991 -4 Au 995 mode number reassigned in CCCBDB
18 Au 902 -10 Au 912 mode number reassigned in CCCBDB
19 Au 776 2 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 165        
22 Au 82        
23 Bg 2917 6 Bg 2911  
24 Bg 1276 -4 Bg 1280  
25 Bg 1027        
26 Bg 993 -3 Bg 996 mode number reassigned in CCCBDB
27 Bg 896 -17 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 206 -58 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3031 36 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3018 43 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2902 67 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1663 21 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1437 -8 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1414 -5 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1300        
38 Bu 1258 12 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1057        
40 Bu 916        
41 Bu 520 -32 Bu 552 mode number reassigned in CCCBDB
42 Bu 186        
The calculated vibrational frequencies were scaled by 0.982

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.