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

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

LSDA/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3127 45 Ag 3082  
2 Ag 3038 33 Ag 3005  
3 Ag 3028 44 Ag 2984  
4 Ag 2892 46 Ag 2846  
5 Ag 1666 24 Ag 1642  
6 Ag 1389 -53 Ag 1442  
7 Ag 1355 -61 Ag 1416  
8 Ag 1346 12 Ag 1334  
9 Ag 1255 -25 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 905 -19 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 264 -87 Ag 351  
15 Au 2936 31 Au 2905 mode number reassigned in CCCBDB
16 Au 1114 -98 Au 1212 mode number reassigned in CCCBDB
17 Au 972 -23 Au 995 mode number reassigned in CCCBDB
18 Au 871 -41 Au 912 mode number reassigned in CCCBDB
19 Au 750 -24 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 165        
22 Au 80        
23 Bg 2918 7 Bg 2911  
24 Bg 1221 -59 Bg 1280  
25 Bg 993        
26 Bg 974 -22 Bg 996 mode number reassigned in CCCBDB
27 Bg 867 -46 Bg 913 mode number reassigned in CCCBDB
28 Bg 540 -74 Bg 614 mode number reassigned in CCCBDB
29 Bg 207 -57 Bg 264 mode number reassigned in CCCBDB
30 Bu 3127 47 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3038 43 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3027 52 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2901 66 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1657 15 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1380 -65 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1358 -61 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1250        
38 Bu 1235 -11 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1013        
40 Bu 908        
41 Bu 495 -57 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9839

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.