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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3167 85 Ag 3082  
2 Ag 3062 57 Ag 3005  
3 Ag 3032 48 Ag 2984  
4 Ag 2956 110 Ag 2846  
5 Ag 1664 22 Ag 1642  
6 Ag 1480 38 Ag 1442  
7 Ag 1411 -5 Ag 1416  
8 Ag 1371 37 Ag 1334  
9 Ag 1269 -11 Ag 1280  
10 Ag 1088 -99 Ag 1187  
11 Ag 951 -74 Ag 1025  
12 Ag 863 -61 Ag 924  
13 Ag 525 123 Ag 402  
14 Ag 238 -113 Ag 351  
15 Au 3050 145 Au 2905 mode number reassigned in CCCBDB
16 Au 1155 -57 Au 1212 mode number reassigned in CCCBDB
17 Au 994 -1 Au 995 mode number reassigned in CCCBDB
18 Au 888 -24 Au 912 mode number reassigned in CCCBDB
19 Au 754 -20 Au 774 mode number reassigned in CCCBDB
20 Au 529 -120 Au 649 mode number reassigned in CCCBDB
21 Au 111        
22 Au 58        
23 Bg 3037 126 Bg 2911  
24 Bg 1261 -19 Bg 1280  
25 Bg 1017        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 887 -26 Bg 913 mode number reassigned in CCCBDB
28 Bg 524 -90 Bg 614 mode number reassigned in CCCBDB
29 Bg 126 -138 Bg 264 mode number reassigned in CCCBDB
30 Bu 3167 87 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3062 67 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3032 57 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2963 128 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1661 19 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1490 45 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1406 -13 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1270        
38 Bu 1259 13 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1014        
40 Bu 871        
41 Bu 474 -78 Bu 552 mode number reassigned in CCCBDB
42 Bu 160        
The calculated vibrational frequencies were scaled by 0.8924

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.