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

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

B1B95/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3100 18 Ag 3082  
2 Ag 3024 19 Ag 3005  
3 Ag 3011 27 Ag 2984  
4 Ag 2896 50 Ag 2846  
5 Ag 1662 20 Ag 1642  
6 Ag 1434 -8 Ag 1442  
7 Ag 1391 -25 Ag 1416  
8 Ag 1375 41 Ag 1334  
9 Ag 1281 1 Ag 1280  
10 Ag 1106 -81 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 888 -36 Ag 924  
13 Ag 548 146 Ag 402  
14 Ag 268 -83 Ag 351  
15 Au 2936 31 Au 2905 mode number reassigned in CCCBDB
16 Au 1182 -30 Au 1212 mode number reassigned in CCCBDB
17 Au 992 -3 Au 995 mode number reassigned in CCCBDB
18 Au 889 -23 Au 912 mode number reassigned in CCCBDB
19 Au 758 -16 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 160        
22 Au 92        
23 Bg 2915 4 Bg 2911  
24 Bg 1280 -0 Bg 1280  
25 Bg 1022        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 886 -27 Bg 913 mode number reassigned in CCCBDB
28 Bg 548 -66 Bg 614 mode number reassigned in CCCBDB
29 Bg 208 -56 Bg 264 mode number reassigned in CCCBDB
30 Bu 3100 20 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3024 29 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3011 36 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2904 69 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1655 13 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1434 -11 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1390 -29 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1284        
38 Bu 1262 16 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1033        
40 Bu 898        
41 Bu 489 -63 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9586

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.