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

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

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 56 Ag 3082  
2 Ag 3046 41 Ag 3005  
3 Ag 3038 54 Ag 2984  
4 Ag 2902 56 Ag 2846  
5 Ag 1669 27 Ag 1642  
6 Ag 1373 -69 Ag 1442  
7 Ag 1346 -70 Ag 1416  
8 Ag 1335 1 Ag 1334  
9 Ag 1255 -25 Ag 1280  
10 Ag 1102 -85 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 909 -15 Ag 924  
13 Ag 562 160 Ag 402  
14 Ag 266 -85 Ag 351  
15 Au 2946 41 Au 2905 mode number reassigned in CCCBDB
16 Au 1108 -104 Au 1212 mode number reassigned in CCCBDB
17 Au 969 -26 Au 995 mode number reassigned in CCCBDB
18 Au 887 -25 Au 912 mode number reassigned in CCCBDB
19 Au 742 -32 Au 774 mode number reassigned in CCCBDB
20 Au 542 -107 Au 649 mode number reassigned in CCCBDB
21 Au 168        
22 Au 78        
23 Bg 2928 17 Bg 2911  
24 Bg 1212 -68 Bg 1280  
25 Bg 987        
26 Bg 968 -28 Bg 996 mode number reassigned in CCCBDB
27 Bg 882 -31 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 215 -49 Bg 264 mode number reassigned in CCCBDB
30 Bu 3138 58 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3046 51 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3038 63 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2912 77 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1660 18 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1362 -83 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1348 -71 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1251        
38 Bu 1229 -17 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1007        
40 Bu 912        
41 Bu 499 -53 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9887

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.