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

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

MP2/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3126 44 Ag 3082  
2 Ag 3035 30 Ag 3005  
3 Ag 3017 33 Ag 2984  
4 Ag 2908 62 Ag 2846  
5 Ag 1605 -37 Ag 1642  
6 Ag 1445 3 Ag 1442  
7 Ag 1397 -19 Ag 1416  
8 Ag 1379 45 Ag 1334  
9 Ag 1271 -9 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 547 145 Ag 402  
14 Ag 261 -90 Ag 351  
15 Au 2967 62 Au 2905 mode number reassigned in CCCBDB
16 Au 1160 -52 Au 1212 mode number reassigned in CCCBDB
17 Au 968 -27 Au 995 mode number reassigned in CCCBDB
18 Au 786 -126 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 532 -117 Au 649 mode number reassigned in CCCBDB
21 Au 127        
22 Au 61        
23 Bg 2948 37 Bg 2911  
24 Bg 1265 -15 Bg 1280  
25 Bg 1028        
26 Bg 970 -26 Bg 996 mode number reassigned in CCCBDB
27 Bg 785 -128 Bg 913 mode number reassigned in CCCBDB
28 Bg 527 -87 Bg 614 mode number reassigned in CCCBDB
29 Bg 137 -127 Bg 264 mode number reassigned in CCCBDB
30 Bu 3126 46 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3035 40 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3016 41 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2914 79 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1599 -43 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1448 3 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1391 -28 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1273        
38 Bu 1256 10 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1024        
40 Bu 887        
41 Bu 487 -65 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9528

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.