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

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

HF/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3056 -26 Ag 3082  
2 Ag 2993 -12 Ag 3005  
3 Ag 2974 -10 Ag 2984  
4 Ag 2868 22 Ag 2846  
5 Ag 1680 38 Ag 1642  
6 Ag 1465 23 Ag 1442  
7 Ag 1433 17 Ag 1416  
8 Ag 1414 80 Ag 1334  
9 Ag 1307 27 Ag 1280  
10 Ag 1116 -71 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 873 -51 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2902 -3 Au 2905 mode number reassigned in CCCBDB
16 Au 1197 -15 Au 1212 mode number reassigned in CCCBDB
17 Au 1029 34 Au 995 mode number reassigned in CCCBDB
18 Au 952 40 Au 912 mode number reassigned in CCCBDB
19 Au 777 3 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 77        
23 Bg 2881 -30 Bg 2911  
24 Bg 1303 23 Bg 1280  
25 Bg 1059        
26 Bg 1021 25 Bg 996 mode number reassigned in CCCBDB
27 Bg 949 36 Bg 913 mode number reassigned in CCCBDB
28 Bg 559 -55 Bg 614 mode number reassigned in CCCBDB
29 Bg 168 -96 Bg 264 mode number reassigned in CCCBDB
30 Bu 3056 -24 Bu 3080 mode number reassigned in CCCBDB
31 Bu 2992 -3 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2974 -1 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2873 38 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1672 30 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1468 23 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1427 8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1310        
38 Bu 1296 50 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1046        
40 Bu 884        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.9044

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.