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

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

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3058 -24 Ag 3082  
2 Ag 2992 -13 Ag 3005  
3 Ag 2973 -11 Ag 2984  
4 Ag 2865 19 Ag 2846  
5 Ag 1681 39 Ag 1642  
6 Ag 1458 16 Ag 1442  
7 Ag 1428 12 Ag 1416  
8 Ag 1411 77 Ag 1334  
9 Ag 1306 26 Ag 1280  
10 Ag 1116 -71 Ag 1187  
11 Ag 973 -52 Ag 1025  
12 Ag 876 -48 Ag 924  
13 Ag 554 152 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2901 -4 Au 2905 mode number reassigned in CCCBDB
16 Au 1192 -20 Au 1212 mode number reassigned in CCCBDB
17 Au 1034 39 Au 995 mode number reassigned in CCCBDB
18 Au 962 50 Au 912 mode number reassigned in CCCBDB
19 Au 778 4 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 76        
23 Bg 2880 -31 Bg 2911  
24 Bg 1296 16 Bg 1280  
25 Bg 1062        
26 Bg 1023 27 Bg 996 mode number reassigned in CCCBDB
27 Bg 959 46 Bg 913 mode number reassigned in CCCBDB
28 Bg 562 -52 Bg 614 mode number reassigned in CCCBDB
29 Bg 167 -97 Bg 264 mode number reassigned in CCCBDB
30 Bu 3058 -22 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2992 -3 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2972 -3 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2869 34 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1673 31 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1460 15 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1423 4 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1308        
38 Bu 1294 48 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1044        
40 Bu 885        
41 Bu 499 -53 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9085

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.