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

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

B1B95/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3035 30 Ag 3005  
3 Ag 3019 35 Ag 2984  
4 Ag 2894 48 Ag 2846  
5 Ag 1667 25 Ag 1642  
6 Ag 1426 -16 Ag 1442  
7 Ag 1382 -34 Ag 1416  
8 Ag 1370 36 Ag 1334  
9 Ag 1273 -7 Ag 1280  
10 Ag 1100 -87 Ag 1187  
11 Ag 963 -62 Ag 1025  
12 Ag 885 -39 Ag 924  
13 Ag 545 143 Ag 402  
14 Ag 270 -81 Ag 351  
15 Au 2939 34 Au 2905 mode number reassigned in CCCBDB
16 Au 1167 -45 Au 1212 mode number reassigned in CCCBDB
17 Au 993 -2 Au 995 mode number reassigned in CCCBDB
18 Au 895 -17 Au 912 mode number reassigned in CCCBDB
19 Au 754 -20 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 161        
22 Au 93        
23 Bg 2921 10 Bg 2911  
24 Bg 1263 -17 Bg 1280  
25 Bg 1019        
26 Bg 996 0 Bg 996 mode number reassigned in CCCBDB
27 Bg 892 -21 Bg 913 mode number reassigned in CCCBDB
28 Bg 547 -67 Bg 614 mode number reassigned in CCCBDB
29 Bg 210 -54 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3034 39 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2901 66 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1660 18 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1426 -19 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1381 -38 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1276        
38 Bu 1252 6 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1026        
40 Bu 895        
41 Bu 486 -66 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.9548

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.