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

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

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3130 48 Ag 3082  
2 Ag 3059 54 Ag 3005  
3 Ag 3032 48 Ag 2984  
4 Ag 2912 66 Ag 2846  
5 Ag 1648 6 Ag 1642  
6 Ag 1443 1 Ag 1442  
7 Ag 1419 3 Ag 1416  
8 Ag 1361 27 Ag 1334  
9 Ag 1306 26 Ag 1280  
10 Ag 1111 -76 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 559 157 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2940 35 Au 2905 mode number reassigned in CCCBDB
16 Au 1173 -39 Au 1212 mode number reassigned in CCCBDB
17 Au 1006 11 Au 995 mode number reassigned in CCCBDB
18 Au 904 -8 Au 912 mode number reassigned in CCCBDB
19 Au 771 -3 Au 774 mode number reassigned in CCCBDB
20 Au 553 -96 Au 649 mode number reassigned in CCCBDB
21 Au 154        
22 Au 77        
23 Bg 2919 8 Bg 2911  
24 Bg 1277 -3 Bg 1280  
25 Bg 1027        
26 Bg 1007 11 Bg 996 mode number reassigned in CCCBDB
27 Bg 902 -11 Bg 913 mode number reassigned in CCCBDB
28 Bg 552 -62 Bg 614 mode number reassigned in CCCBDB
29 Bg 185 -79 Bg 264 mode number reassigned in CCCBDB
30 Bu 3129 49 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3059 64 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3031 56 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2921 86 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1642 -0 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1442 -3 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1419 0 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1306        
38 Bu 1271 25 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1047        
40 Bu 888        
41 Bu 506 -46 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.997

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.