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

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

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3065 -17 Ag 3082  
2 Ag 3005 -0 Ag 3005  
3 Ag 2982 -2 Ag 2984  
4 Ag 2877 31 Ag 2846  
5 Ag 1680 38 Ag 1642  
6 Ag 1490 48 Ag 1442  
7 Ag 1461 45 Ag 1416  
8 Ag 1381 47 Ag 1334  
9 Ag 1337 57 Ag 1280  
10 Ag 1134 -53 Ag 1187  
11 Ag 962 -63 Ag 1025  
12 Ag 865 -59 Ag 924  
13 Ag 554 152 Ag 402  
14 Ag 264 -87 Ag 351  
15 Au 2916 11 Au 2905 mode number reassigned in CCCBDB
16 Au 1228 16 Au 1212 mode number reassigned in CCCBDB
17 Au 1053 58 Au 995 mode number reassigned in CCCBDB
18 Au 1002 90 Au 912 mode number reassigned in CCCBDB
19 Au 792 18 Au 774 mode number reassigned in CCCBDB
20 Au 567 -82 Au 649 mode number reassigned in CCCBDB
21 Au 138        
22 Au 73        
23 Bg 2894 -17 Bg 2911  
24 Bg 1323 43 Bg 1280  
25 Bg 1078        
26 Bg 1039 43 Bg 996 mode number reassigned in CCCBDB
27 Bg 996 83 Bg 913 mode number reassigned in CCCBDB
28 Bg 567 -47 Bg 614 mode number reassigned in CCCBDB
29 Bg 153 -111 Bg 264 mode number reassigned in CCCBDB
30 Bu 3065 -15 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3005 10 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2982 7 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2883 48 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1676 34 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1489 44 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1459 40 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1337        
38 Bu 1307 61 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1082        
40 Bu 864        
41 Bu 513 -39 Bu 552 mode number reassigned in CCCBDB
42 Bu 182        
The calculated vibrational frequencies were scaled by 0.9026

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.