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

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

B1B95/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3106 24 Ag 3082  
2 Ag 3029 24 Ag 3005  
3 Ag 3017 33 Ag 2984  
4 Ag 2897 51 Ag 2846  
5 Ag 1658 16 Ag 1642  
6 Ag 1420 -22 Ag 1442  
7 Ag 1386 -30 Ag 1416  
8 Ag 1365 31 Ag 1334  
9 Ag 1278 -2 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 550 148 Ag 402  
14 Ag 265 -86 Ag 351  
15 Au 2937 32 Au 2905 mode number reassigned in CCCBDB
16 Au 1165 -47 Au 1212 mode number reassigned in CCCBDB
17 Au 1000 5 Au 995 mode number reassigned in CCCBDB
18 Au 911 -1 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 559 -90 Au 649 mode number reassigned in CCCBDB
21 Au 160        
22 Au 93        
23 Bg 2916 5 Bg 2911  
24 Bg 1262 -18 Bg 1280  
25 Bg 1021        
26 Bg 1001 5 Bg 996 mode number reassigned in CCCBDB
27 Bg 906 -7 Bg 913 mode number reassigned in CCCBDB
28 Bg 552 -62 Bg 614 mode number reassigned in CCCBDB
29 Bg 212 -52 Bg 264 mode number reassigned in CCCBDB
30 Bu 3106 26 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3029 34 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3017 42 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2905 70 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1651 9 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1420 -25 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1386 -33 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1280        
38 Bu 1258 12 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1026        
40 Bu 896        
41 Bu 491 -61 Bu 552 mode number reassigned in CCCBDB
42 Bu 169        
The calculated vibrational frequencies were scaled by 0.9571

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.