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

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

LSDA/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3098 16 Ag 3082  
2 Ag 3014 9 Ag 3005  
3 Ag 3004 20 Ag 2984  
4 Ag 2881 35 Ag 2846  
5 Ag 1670 28 Ag 1642  
6 Ag 1397 -45 Ag 1442  
7 Ag 1362 -54 Ag 1416  
8 Ag 1353 19 Ag 1334  
9 Ag 1265 -15 Ag 1280  
10 Ag 1108 -79 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 909 -15 Ag 924  
13 Ag 561 159 Ag 402  
14 Ag 268 -83 Ag 351  
15 Au 2920 15 Au 2905 mode number reassigned in CCCBDB
16 Au 1139 -73 Au 1212 mode number reassigned in CCCBDB
17 Au 975 -20 Au 995 mode number reassigned in CCCBDB
18 Au 864 -48 Au 912 mode number reassigned in CCCBDB
19 Au 755 -19 Au 774 mode number reassigned in CCCBDB
20 Au 551 -98 Au 649 mode number reassigned in CCCBDB
21 Au 168        
22 Au 85        
23 Bg 2900 -11 Bg 2911  
24 Bg 1246 -34 Bg 1280  
25 Bg 1000        
26 Bg 977 -19 Bg 996 mode number reassigned in CCCBDB
27 Bg 859 -54 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 219 -45 Bg 264 mode number reassigned in CCCBDB
30 Bu 3098 18 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3014 19 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3004 29 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2890 55 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1662 20 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1393 -52 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1365 -54 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1261        
38 Bu 1244 -2 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1022        
40 Bu 913        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9837

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.