return to home page

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

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

BLYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3145 63 Ag 3082  
2 Ag 3065 60 Ag 3005  
3 Ag 3043 59 Ag 2984  
4 Ag 2919 73 Ag 2846  
5 Ag 1642 -0 Ag 1642  
6 Ag 1421 -21 Ag 1442  
7 Ag 1399 -17 Ag 1416  
8 Ag 1346 12 Ag 1334  
9 Ag 1294 14 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 967 -58 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2953 48 Au 2905 mode number reassigned in CCCBDB
16 Au 1153 -59 Au 1212 mode number reassigned in CCCBDB
17 Au 986 -9 Au 995 mode number reassigned in CCCBDB
18 Au 908 -4 Au 912 mode number reassigned in CCCBDB
19 Au 758 -16 Au 774 mode number reassigned in CCCBDB
20 Au 543 -106 Au 649 mode number reassigned in CCCBDB
21 Au 146        
22 Au 74        
23 Bg 2933 22 Bg 2911  
24 Bg 1257 -23 Bg 1280  
25 Bg 1012        
26 Bg 986 -10 Bg 996 mode number reassigned in CCCBDB
27 Bg 905 -8 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 179 -85 Bg 264 mode number reassigned in CCCBDB
30 Bu 3145 65 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3065 70 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3043 68 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2927 92 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1635 -7 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1420 -25 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1401 -18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1293        
38 Bu 1253 7 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1036        
40 Bu 890        
41 Bu 502 -50 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9981

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.