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

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

HF/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3057 -25 Ag 3082  
2 Ag 2993 -12 Ag 3005  
3 Ag 2971 -13 Ag 2984  
4 Ag 2854 8 Ag 2846  
5 Ag 1689 47 Ag 1642  
6 Ag 1452 10 Ag 1442  
7 Ag 1427 11 Ag 1416  
8 Ag 1405 71 Ag 1334  
9 Ag 1303 23 Ag 1280  
10 Ag 1111 -76 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 871 -53 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2892 -13 Au 2905 mode number reassigned in CCCBDB
16 Au 1183 -29 Au 1212 mode number reassigned in CCCBDB
17 Au 1037 42 Au 995 mode number reassigned in CCCBDB
18 Au 965 53 Au 912 mode number reassigned in CCCBDB
19 Au 775 1 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 78        
23 Bg 2871 -40 Bg 2911  
24 Bg 1290 10 Bg 1280  
25 Bg 1062        
26 Bg 1026 30 Bg 996 mode number reassigned in CCCBDB
27 Bg 962 49 Bg 913 mode number reassigned in CCCBDB
28 Bg 560 -54 Bg 614 mode number reassigned in CCCBDB
29 Bg 174 -90 Bg 264 mode number reassigned in CCCBDB
30 Bu 3057 -23 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2992 -3 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2970 -5 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2859 24 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1681 39 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1457 12 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1422 3 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1306        
38 Bu 1287 41 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1037        
40 Bu 883        
41 Bu 496 -56 Bu 552 mode number reassigned in CCCBDB
42 Bu 174        
The calculated vibrational frequencies were scaled by 0.9055

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.