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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 56 Ag 3082  
2 Ag 3050 45 Ag 3005  
3 Ag 3021 37 Ag 2984  
4 Ag 2921 75 Ag 2846  
5 Ag 1602 -40 Ag 1642  
6 Ag 1468 26 Ag 1442  
7 Ag 1422 6 Ag 1416  
8 Ag 1388 54 Ag 1334  
9 Ag 1290 10 Ag 1280  
10 Ag 1118 -69 Ag 1187  
11 Ag 962 -63 Ag 1025  
12 Ag 875 -49 Ag 924  
13 Ag 546 144 Ag 402  
14 Ag 258 -93 Ag 351  
15 Au 2990 85 Au 2905 mode number reassigned in CCCBDB
16 Au 1174 -38 Au 1212 mode number reassigned in CCCBDB
17 Au 980 -15 Au 995 mode number reassigned in CCCBDB
18 Au 805 -107 Au 912 mode number reassigned in CCCBDB
19 Au 780 6 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 132        
22 Au 63        
23 Bg 2972 61 Bg 2911  
24 Bg 1283 3 Bg 1280  
25 Bg 1062        
26 Bg 979 -17 Bg 996 mode number reassigned in CCCBDB
27 Bg 788 -125 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 129 -135 Bg 264 mode number reassigned in CCCBDB
30 Bu 3138 58 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3050 55 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3021 46 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2927 92 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1598 -44 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1468 23 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1416 -3 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1299        
38 Bu 1275 29 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1037        
40 Bu 886        
41 Bu 485 -67 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.9663

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.