return to home page

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

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

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3136 54 Ag 3082  
2 Ag 3056 51 Ag 3005  
3 Ag 3039 55 Ag 2984  
4 Ag 2915 69 Ag 2846  
5 Ag 1657 15 Ag 1642  
6 Ag 1421 -21 Ag 1442  
7 Ag 1399 -17 Ag 1416  
8 Ag 1363 29 Ag 1334  
9 Ag 1292 12 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 560 158 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2953 48 Au 2905 mode number reassigned in CCCBDB
16 Au 1158 -54 Au 1212 mode number reassigned in CCCBDB
17 Au 993 -2 Au 995 mode number reassigned in CCCBDB
18 Au 921 9 Au 912 mode number reassigned in CCCBDB
19 Au 761 -13 Au 774 mode number reassigned in CCCBDB
20 Au 548 -101 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 79        
23 Bg 2934 23 Bg 2911  
24 Bg 1260 -20 Bg 1280  
25 Bg 1021        
26 Bg 991 -5 Bg 996 mode number reassigned in CCCBDB
27 Bg 918 5 Bg 913 mode number reassigned in CCCBDB
28 Bg 549 -65 Bg 614 mode number reassigned in CCCBDB
29 Bg 185 -79 Bg 264 mode number reassigned in CCCBDB
30 Bu 3136 56 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3056 61 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3039 64 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2923 88 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1650 8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1419 -26 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1401 -18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1290        
38 Bu 1259 13 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1035        
40 Bu 896        
41 Bu 504 -48 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.9704

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.