return to home page

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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3129 47 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3022 38 Ag 2984  
4 Ag 2879 33 Ag 2846  
5 Ag 1677 35 Ag 1642  
6 Ag 1431 -11 Ag 1442  
7 Ag 1394 -22 Ag 1416  
8 Ag 1359 25 Ag 1334  
9 Ag 1287 7 Ag 1280  
10 Ag 1133 -54 Ag 1187  
11 Ag 987 -38 Ag 1025  
12 Ag 918 -6 Ag 924  
13 Ag 570 168 Ag 402  
14 Ag 275 -76 Ag 351  
15 Au 2927 22 Au 2905 mode number reassigned in CCCBDB
16 Au 1143 -69 Au 1212 mode number reassigned in CCCBDB
17 Au 989 -6 Au 995 mode number reassigned in CCCBDB
18 Au 908 -4 Au 912 mode number reassigned in CCCBDB
19 Au 775 1 Au 774 mode number reassigned in CCCBDB
20 Au 563 -86 Au 649 mode number reassigned in CCCBDB
21 Au 165        
22 Au 83        
23 Bg 2905 -6 Bg 2911  
24 Bg 1246 -34 Bg 1280  
25 Bg 1030        
26 Bg 992 -4 Bg 996 mode number reassigned in CCCBDB
27 Bg 902 -11 Bg 913 mode number reassigned in CCCBDB
28 Bg 554 -60 Bg 614 mode number reassigned in CCCBDB
29 Bg 208 -56 Bg 264 mode number reassigned in CCCBDB
30 Bu 3129 49 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3022 47 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2888 53 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1670 28 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1429 -16 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1398 -21 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1287        
38 Bu 1259 13 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1049        
40 Bu 924        
41 Bu 513 -39 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9797

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.