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

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

B1B95/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3039 34 Ag 3005  
3 Ag 3025 41 Ag 2984  
4 Ag 2906 60 Ag 2846  
5 Ag 1659 17 Ag 1642  
6 Ag 1472 30 Ag 1442  
7 Ag 1436 20 Ag 1416  
8 Ag 1350 16 Ag 1334  
9 Ag 1314 34 Ag 1280  
10 Ag 1123 -64 Ag 1187  
11 Ag 977 -48 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 562 160 Ag 402  
14 Ag 283 -68 Ag 351  
15 Au 2954 49 Au 2905 mode number reassigned in CCCBDB
16 Au 1199 -13 Au 1212 mode number reassigned in CCCBDB
17 Au 1006 11 Au 995 mode number reassigned in CCCBDB
18 Au 928 16 Au 912 mode number reassigned in CCCBDB
19 Au 775 1 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 83        
23 Bg 2931 20 Bg 2911  
24 Bg 1296 16 Bg 1280  
25 Bg 1037        
26 Bg 1008 12 Bg 996 mode number reassigned in CCCBDB
27 Bg 923 10 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 188 -76 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3039 44 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3025 50 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2915 80 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1655 13 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1463 18 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1439 20 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1315        
38 Bu 1274 28 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1067        
40 Bu 889        
41 Bu 517 -35 Bu 552 mode number reassigned in CCCBDB
42 Bu 185        
The calculated vibrational frequencies were scaled by 0.9567

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.