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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 3108 26 Ag 3082  
2 Ag 3034 29 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2901 55 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1469 27 Ag 1442  
7 Ag 1433 17 Ag 1416  
8 Ag 1348 14 Ag 1334  
9 Ag 1311 31 Ag 1280  
10 Ag 1121 -66 Ag 1187  
11 Ag 975 -50 Ag 1025  
12 Ag 880 -44 Ag 924  
13 Ag 561 159 Ag 402  
14 Ag 282 -69 Ag 351  
15 Au 2948 43 Au 2905 mode number reassigned in CCCBDB
16 Au 1197 -15 Au 1212 mode number reassigned in CCCBDB
17 Au 1004 9 Au 995 mode number reassigned in CCCBDB
18 Au 926 14 Au 912 mode number reassigned in CCCBDB
19 Au 774 -0 Au 774 mode number reassigned in CCCBDB
20 Au 559 -90 Au 649 mode number reassigned in CCCBDB
21 Au 147        
22 Au 83        
23 Bg 2925 14 Bg 2911  
24 Bg 1294 14 Bg 1280  
25 Bg 1035        
26 Bg 1006 10 Bg 996 mode number reassigned in CCCBDB
27 Bg 921 8 Bg 913 mode number reassigned in CCCBDB
28 Bg 549 -65 Bg 614 mode number reassigned in CCCBDB
29 Bg 188 -76 Bg 264 mode number reassigned in CCCBDB
30 Bu 3108 28 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3033 38 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2909 74 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1652 10 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1461 16 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1437 18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1312        
38 Bu 1272 26 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1065        
40 Bu 888        
41 Bu 516 -36 Bu 552 mode number reassigned in CCCBDB
42 Bu 185        
The calculated vibrational frequencies were scaled by 0.9549

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.