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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 3123 41 Ag 3082  
2 Ag 3029 24 Ag 3005  
3 Ag 3008 24 Ag 2984  
4 Ag 2887 41 Ag 2846  
5 Ag 1602 -40 Ag 1642  
6 Ag 1480 38 Ag 1442  
7 Ag 1435 19 Ag 1416  
8 Ag 1396 62 Ag 1334  
9 Ag 1304 24 Ag 1280  
10 Ag 1129 -58 Ag 1187  
11 Ag 977 -48 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 554 152 Ag 402  
14 Ag 262 -89 Ag 351  
15 Au 2952 47 Au 2905 mode number reassigned in CCCBDB
16 Au 1172 -40 Au 1212 mode number reassigned in CCCBDB
17 Au 974 -21 Au 995 mode number reassigned in CCCBDB
18 Au 790 -122 Au 912 mode number reassigned in CCCBDB
19 Au 778 4 Au 774 mode number reassigned in CCCBDB
20 Au 537 -112 Au 649 mode number reassigned in CCCBDB
21 Au 109        
22 Au 35        
23 Bg 2930 19 Bg 2911  
24 Bg 1267 -13 Bg 1280  
25 Bg 1071        
26 Bg 976 -20 Bg 996 mode number reassigned in CCCBDB
27 Bg 787 -126 Bg 913 mode number reassigned in CCCBDB
28 Bg 534 -80 Bg 614 mode number reassigned in CCCBDB
29 Bg 118 -146 Bg 264 mode number reassigned in CCCBDB
30 Bu 3123 43 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3029 34 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3008 33 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2892 57 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1598 -44 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1486 41 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1429 10 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1311        
38 Bu 1287 41 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1055        
40 Bu 890        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.976

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.