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

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

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3079 -3 Ag 3082  
2 Ag 3008 3 Ag 3005  
3 Ag 2988 4 Ag 2984  
4 Ag 2876 30 Ag 2846  
5 Ag 1692 50 Ag 1642  
6 Ag 1441 -1 Ag 1442  
7 Ag 1415 -1 Ag 1416  
8 Ag 1409 75 Ag 1334  
9 Ag 1299 19 Ag 1280  
10 Ag 1116 -71 Ag 1187  
11 Ag 974 -51 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2916 11 Au 2905 mode number reassigned in CCCBDB
16 Au 1184 -28 Au 1212 mode number reassigned in CCCBDB
17 Au 1027 32 Au 995 mode number reassigned in CCCBDB
18 Au 953 41 Au 912 mode number reassigned in CCCBDB
19 Au 776 2 Au 774 mode number reassigned in CCCBDB
20 Au 559 -90 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 77        
23 Bg 2896 -15 Bg 2911  
24 Bg 1289 9 Bg 1280  
25 Bg 1054        
26 Bg 1017 21 Bg 996 mode number reassigned in CCCBDB
27 Bg 950 37 Bg 913 mode number reassigned in CCCBDB
28 Bg 559 -55 Bg 614 mode number reassigned in CCCBDB
29 Bg 175 -89 Bg 264 mode number reassigned in CCCBDB
30 Bu 3079 -1 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3008 13 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2988 13 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2878 43 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1684 42 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1442 -3 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1411 -8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1300        
38 Bu 1287 41 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1039        
40 Bu 891        
41 Bu 498 -54 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.908

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.