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

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

MP2=FULL/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3112 30 Ag 3082  
2 Ag 3026 21 Ag 3005  
3 Ag 3006 22 Ag 2984  
4 Ag 2899 53 Ag 2846  
5 Ag 1621 -21 Ag 1642  
6 Ag 1438 -4 Ag 1442  
7 Ag 1396 -20 Ag 1416  
8 Ag 1369 35 Ag 1334  
9 Ag 1277 -4 Ag 1280  
10 Ag 1108 -79 Ag 1187  
11 Ag 970 -55 Ag 1025  
12 Ag 885 -39 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2952 47 Au 2905 mode number reassigned in CCCBDB
16 Au 1165 -47 Au 1212 mode number reassigned in CCCBDB
17 Au 975 -20 Au 995 mode number reassigned in CCCBDB
18 Au 844 -68 Au 912 mode number reassigned in CCCBDB
19 Au 762 -12 Au 774 mode number reassigned in CCCBDB
20 Au 540 -109 Au 649 mode number reassigned in CCCBDB
21 Au 136        
22 Au 75        
23 Bg 2933 22 Bg 2911  
24 Bg 1273 -7 Bg 1280  
25 Bg 1024        
26 Bg 977 -19 Bg 996 mode number reassigned in CCCBDB
27 Bg 842 -71 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 3112 32 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3026 31 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3006 31 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2906 71 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1615 -27 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1440 -5 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1392 -27 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1277        
38 Bu 1255 9 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1030        
40 Bu 895        
41 Bu 492 -60 Bu 552 mode number reassigned in CCCBDB
42 Bu 179        
The calculated vibrational frequencies were scaled by 0.9471

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.