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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3105 23 Ag 3082  
2 Ag 3030 25 Ag 3005  
3 Ag 3007 23 Ag 2984  
4 Ag 2916 70 Ag 2846  
5 Ag 1615 -27 Ag 1642  
6 Ag 1507 65 Ag 1442  
7 Ag 1460 44 Ag 1416  
8 Ag 1362 28 Ag 1334  
9 Ag 1325 45 Ag 1280  
10 Ag 1125 -62 Ag 1187  
11 Ag 960 -65 Ag 1025  
12 Ag 868 -56 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 266 -85 Ag 351  
15 Au 2964 59 Au 2905 mode number reassigned in CCCBDB
16 Au 1209 -3 Au 1212 mode number reassigned in CCCBDB
17 Au 1006 11 Au 995 mode number reassigned in CCCBDB
18 Au 910 -2 Au 912 mode number reassigned in CCCBDB
19 Au 799 25 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 133        
22 Au 73        
23 Bg 2944 33 Bg 2911  
24 Bg 1316 36 Bg 1280  
25 Bg 1069        
26 Bg 1007 11 Bg 996 mode number reassigned in CCCBDB
27 Bg 908 -5 Bg 913 mode number reassigned in CCCBDB
28 Bg 547 -67 Bg 614 mode number reassigned in CCCBDB
29 Bg 148 -116 Bg 264 mode number reassigned in CCCBDB
30 Bu 3104 24 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3030 35 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3007 32 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2924 89 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1612 -30 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1508 63 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1456 37 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1323        
38 Bu 1284 38 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1073        
40 Bu 866        
41 Bu 511 -41 Bu 552 mode number reassigned in CCCBDB
42 Bu 183        
The calculated vibrational frequencies were scaled by 0.9513

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.