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

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

B3LYP/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3134 52 Ag 3082  
2 Ag 3053 48 Ag 3005  
3 Ag 3033 49 Ag 2984  
4 Ag 2911 65 Ag 2846  
5 Ag 1669 27 Ag 1642  
6 Ag 1413 -29 Ag 1442  
7 Ag 1392 -24 Ag 1416  
8 Ag 1367 33 Ag 1334  
9 Ag 1287 7 Ag 1280  
10 Ag 1111 -76 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 888 -36 Ag 924  
13 Ag 559 157 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2948 43 Au 2905 mode number reassigned in CCCBDB
16 Au 1160 -52 Au 1212 mode number reassigned in CCCBDB
17 Au 1003 8 Au 995 mode number reassigned in CCCBDB
18 Au 906 -6 Au 912 mode number reassigned in CCCBDB
19 Au 766 -8 Au 774 mode number reassigned in CCCBDB
20 Au 553 -96 Au 649 mode number reassigned in CCCBDB
21 Au 157        
22 Au 81        
23 Bg 2928 17 Bg 2911  
24 Bg 1264 -16 Bg 1280  
25 Bg 1018        
26 Bg 1001 5 Bg 996 mode number reassigned in CCCBDB
27 Bg 904 -9 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 189 -75 Bg 264 mode number reassigned in CCCBDB
30 Bu 3134 54 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3053 58 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3032 57 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2916 81 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1662 20 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1409 -36 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1392 -27 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1285        
38 Bu 1262 16 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1035        
40 Bu 900        
41 Bu 503 -49 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.97

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.