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

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

MP2/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3119 37 Ag 3082  
2 Ag 3033 28 Ag 3005  
3 Ag 3013 29 Ag 2984  
4 Ag 2906 60 Ag 2846  
5 Ag 1623 -19 Ag 1642  
6 Ag 1442 0 Ag 1442  
7 Ag 1399 -17 Ag 1416  
8 Ag 1371 37 Ag 1334  
9 Ag 1279 -1 Ag 1280  
10 Ag 1109 -78 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 885 -39 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2958 53 Au 2905 mode number reassigned in CCCBDB
16 Au 1168 -44 Au 1212 mode number reassigned in CCCBDB
17 Au 977 -18 Au 995 mode number reassigned in CCCBDB
18 Au 845 -67 Au 912 mode number reassigned in CCCBDB
19 Au 763 -11 Au 774 mode number reassigned in CCCBDB
20 Au 541 -108 Au 649 mode number reassigned in CCCBDB
21 Au 135        
22 Au 75        
23 Bg 2940 29 Bg 2911  
24 Bg 1276 -4 Bg 1280  
25 Bg 1027        
26 Bg 979 -17 Bg 996 mode number reassigned in CCCBDB
27 Bg 843 -70 Bg 913 mode number reassigned in CCCBDB
28 Bg 534 -80 Bg 614 mode number reassigned in CCCBDB
29 Bg 159 -105 Bg 264 mode number reassigned in CCCBDB
30 Bu 3119 39 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3033 38 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3013 38 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2913 78 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1616 -26 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1444 -1 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1395 -24 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1280        
38 Bu 1257 11 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1032        
40 Bu 895        
41 Bu 492 -60 Bu 552 mode number reassigned in CCCBDB
42 Bu 179        
The calculated vibrational frequencies were scaled by 0.9503

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.