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

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

LSDA/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 41 Ag 3082  
2 Ag 3035 30 Ag 3005  
3 Ag 3027 43 Ag 2984  
4 Ag 2895 49 Ag 2846  
5 Ag 1672 30 Ag 1642  
6 Ag 1387 -55 Ag 1442  
7 Ag 1359 -57 Ag 1416  
8 Ag 1346 12 Ag 1334  
9 Ag 1265 -15 Ag 1280  
10 Ag 1111 -76 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 912 -12 Ag 924  
13 Ag 564 162 Ag 402  
14 Ag 268 -83 Ag 351  
15 Au 2934 29 Au 2905 mode number reassigned in CCCBDB
16 Au 1122 -90 Au 1212 mode number reassigned in CCCBDB
17 Au 986 -9 Au 995 mode number reassigned in CCCBDB
18 Au 887 -25 Au 912 mode number reassigned in CCCBDB
19 Au 754 -20 Au 774 mode number reassigned in CCCBDB
20 Au 551 -98 Au 649 mode number reassigned in CCCBDB
21 Au 171        
22 Au 78        
23 Bg 2915 4 Bg 2911  
24 Bg 1228 -52 Bg 1280  
25 Bg 1000        
26 Bg 987 -9 Bg 996 mode number reassigned in CCCBDB
27 Bg 882 -31 Bg 913 mode number reassigned in CCCBDB
28 Bg 549 -65 Bg 614 mode number reassigned in CCCBDB
29 Bg 218 -46 Bg 264 mode number reassigned in CCCBDB
30 Bu 3123 43 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3036 41 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3027 52 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2905 70 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1664 22 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1380 -65 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1362 -57 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1261        
38 Bu 1244 -2 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1017        
40 Bu 916        
41 Bu 502 -50 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9899

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.