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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 3126 44 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3016 32 Ag 2984  
4 Ag 2920 74 Ag 2846  
5 Ag 1622 -20 Ag 1642  
6 Ag 1435 -7 Ag 1442  
7 Ag 1388 -28 Ag 1416  
8 Ag 1380 46 Ag 1334  
9 Ag 1262 -18 Ag 1280  
10 Ag 1102 -85 Ag 1187  
11 Ag 951 -74 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 542 140 Ag 402  
14 Ag 260 -91 Ag 351  
15 Au 2987 82 Au 2905 mode number reassigned in CCCBDB
16 Au 1164 -48 Au 1212 mode number reassigned in CCCBDB
17 Au 977 -18 Au 995 mode number reassigned in CCCBDB
18 Au 793 -119 Au 912 mode number reassigned in CCCBDB
19 Au 763 -11 Au 774 mode number reassigned in CCCBDB
20 Au 543 -106 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 74        
23 Bg 2970 59 Bg 2911  
24 Bg 1275 -5 Bg 1280  
25 Bg 1017        
26 Bg 975 -21 Bg 996 mode number reassigned in CCCBDB
27 Bg 786 -127 Bg 913 mode number reassigned in CCCBDB
28 Bg 538 -76 Bg 614 mode number reassigned in CCCBDB
29 Bg 146 -118 Bg 264 mode number reassigned in CCCBDB
30 Bu 3126 46 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3016 41 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2926 91 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1615 -27 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1434 -11 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1382 -37 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1264        
38 Bu 1250 4 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1011        
40 Bu 888        
41 Bu 478 -74 Bu 552 mode number reassigned in CCCBDB
42 Bu 177        
The calculated vibrational frequencies were scaled by 0.9494

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.