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

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

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3142 60 Ag 3082  
2 Ag 3047 42 Ag 3005  
3 Ag 3025 41 Ag 2984  
4 Ag 2905 59 Ag 2846  
5 Ag 1604 -38 Ag 1642  
6 Ag 1477 35 Ag 1442  
7 Ag 1437 21 Ag 1416  
8 Ag 1385 51 Ag 1334  
9 Ag 1300 20 Ag 1280  
10 Ag 1125 -62 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 871 -53 Ag 924  
13 Ag 547 145 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2964 59 Au 2905 mode number reassigned in CCCBDB
16 Au 1183 -29 Au 1212 mode number reassigned in CCCBDB
17 Au 983 -12 Au 995 mode number reassigned in CCCBDB
18 Au 823 -89 Au 912 mode number reassigned in CCCBDB
19 Au 795 21 Au 774 mode number reassigned in CCCBDB
20 Au 540 -109 Au 649 mode number reassigned in CCCBDB
21 Au 110        
22 Au 63        
23 Bg 2946 35 Bg 2911  
24 Bg 1280 0 Bg 1280  
25 Bg 1069        
26 Bg 982 -14 Bg 996 mode number reassigned in CCCBDB
27 Bg 818 -95 Bg 913 mode number reassigned in CCCBDB
28 Bg 539 -75 Bg 614 mode number reassigned in CCCBDB
29 Bg 145 -119 Bg 264 mode number reassigned in CCCBDB
30 Bu 3142 62 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3047 52 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3024 49 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2911 76 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1601 -41 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1475 30 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1431 12 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1307        
38 Bu 1282 36 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1050        
40 Bu 883        
41 Bu 490 -62 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9653

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.