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

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

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3072 -10 Ag 3082  
2 Ag 3009 4 Ag 3005  
3 Ag 2988 4 Ag 2984  
4 Ag 2890 44 Ag 2846  
5 Ag 1673 31 Ag 1642  
6 Ag 1452 10 Ag 1442  
7 Ag 1411 -5 Ag 1416  
8 Ag 1407 73 Ag 1334  
9 Ag 1284 4 Ag 1280  
10 Ag 1095 -92 Ag 1187  
11 Ag 955 -70 Ag 1025  
12 Ag 868 -56 Ag 924  
13 Ag 540 138 Ag 402  
14 Ag 252 -99 Ag 351  
15 Au 2934 29 Au 2905 mode number reassigned in CCCBDB
16 Au 1176 -36 Au 1212 mode number reassigned in CCCBDB
17 Au 1016 21 Au 995 mode number reassigned in CCCBDB
18 Au 936 24 Au 912 mode number reassigned in CCCBDB
19 Au 758 -16 Au 774 mode number reassigned in CCCBDB
20 Au 548 -101 Au 649 mode number reassigned in CCCBDB
21 Au 155        
22 Au 71        
23 Bg 2913 2 Bg 2911  
24 Bg 1282 2 Bg 1280  
25 Bg 1037        
26 Bg 998 2 Bg 996 mode number reassigned in CCCBDB
27 Bg 933 20 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 145 -119 Bg 264 mode number reassigned in CCCBDB
30 Bu 3073 -7 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3009 14 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2989 14 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2891 56 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1664 22 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1454 9 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1403 -16 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1288        
38 Bu 1275 29 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1017        
40 Bu 879        
41 Bu 480 -72 Bu 552 mode number reassigned in CCCBDB
42 Bu 172        
The calculated vibrational frequencies were scaled by 0.898

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.