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

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

MP2=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3120 38 Ag 3082  
2 Ag 3039 34 Ag 3005  
3 Ag 3013 29 Ag 2984  
4 Ag 2901 55 Ag 2846  
5 Ag 1639 -3 Ag 1642  
6 Ag 1458 16 Ag 1442  
7 Ag 1413 -3 Ag 1416  
8 Ag 1380 46 Ag 1334  
9 Ag 1288 8 Ag 1280  
10 Ag 1114 -73 Ag 1187  
11 Ag 975 -50 Ag 1025  
12 Ag 889 -35 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 263 -88 Ag 351  
15 Au 2953 48 Au 2905 mode number reassigned in CCCBDB
16 Au 1165 -47 Au 1212 mode number reassigned in CCCBDB
17 Au 987 -8 Au 995 mode number reassigned in CCCBDB
18 Au 872 -40 Au 912 mode number reassigned in CCCBDB
19 Au 774 0 Au 774 mode number reassigned in CCCBDB
20 Au 548 -101 Au 649 mode number reassigned in CCCBDB
21 Au 140        
22 Au 77        
23 Bg 2936 25 Bg 2911  
24 Bg 1275 -5 Bg 1280  
25 Bg 1040        
26 Bg 990 -6 Bg 996 mode number reassigned in CCCBDB
27 Bg 871 -42 Bg 913 mode number reassigned in CCCBDB
28 Bg 538 -76 Bg 614 mode number reassigned in CCCBDB
29 Bg 165 -99 Bg 264 mode number reassigned in CCCBDB
30 Bu 3119 39 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3039 44 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3012 37 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2908 73 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1633 -9 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1461 16 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1409 -10 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1289        
38 Bu 1265 19 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1037        
40 Bu 898        
41 Bu 495 -57 Bu 552 mode number reassigned in CCCBDB
42 Bu 180        
The calculated vibrational frequencies were scaled by 0.9422

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.