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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3123 41 Ag 3082  
2 Ag 3035 30 Ag 3005  
3 Ag 3012 28 Ag 2984  
4 Ag 2890 44 Ag 2846  
5 Ag 1636 -6 Ag 1642  
6 Ag 1471 29 Ag 1442  
7 Ag 1425 9 Ag 1416  
8 Ag 1378 44 Ag 1334  
9 Ag 1301 21 Ag 1280  
10 Ag 1122 -65 Ag 1187  
11 Ag 977 -48 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2941 36 Au 2905 mode number reassigned in CCCBDB
16 Au 1177 -35 Au 1212 mode number reassigned in CCCBDB
17 Au 1010 15 Au 995 mode number reassigned in CCCBDB
18 Au 926 14 Au 912 mode number reassigned in CCCBDB
19 Au 778 4 Au 774 mode number reassigned in CCCBDB
20 Au 558 -91 Au 649 mode number reassigned in CCCBDB
21 Au 150        
22 Au 77        
23 Bg 2916 5 Bg 2911  
24 Bg 1278 -2 Bg 1280  
25 Bg 1044        
26 Bg 1010 14 Bg 996 mode number reassigned in CCCBDB
27 Bg 923 10 Bg 913 mode number reassigned in CCCBDB
28 Bg 557 -57 Bg 614 mode number reassigned in CCCBDB
29 Bg 171 -93 Bg 264 mode number reassigned in CCCBDB
30 Bu 3123 43 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3034 39 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3012 37 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2896 61 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1629 -13 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1474 29 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1422 3 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1304        
38 Bu 1278 32 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1053        
40 Bu 892        
41 Bu 501 -51 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9745

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.