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

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

PBEPBE/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3150 68 Ag 3082  
2 Ag 3064 59 Ag 3005  
3 Ag 3048 64 Ag 2984  
4 Ag 2919 73 Ag 2846  
5 Ag 1651 9 Ag 1642  
6 Ag 1400 -42 Ag 1442  
7 Ag 1377 -39 Ag 1416  
8 Ag 1342 8 Ag 1334  
9 Ag 1278 -2 Ag 1280  
10 Ag 1104 -83 Ag 1187  
11 Ag 969 -56 Ag 1025  
12 Ag 890 -34 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2962 57 Au 2905 mode number reassigned in CCCBDB
16 Au 1137 -75 Au 1212 mode number reassigned in CCCBDB
17 Au 981 -14 Au 995 mode number reassigned in CCCBDB
18 Au 897 -15 Au 912 mode number reassigned in CCCBDB
19 Au 750 -24 Au 774 mode number reassigned in CCCBDB
20 Au 540 -109 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 74        
23 Bg 2942 31 Bg 2911  
24 Bg 1241 -39 Bg 1280  
25 Bg 998        
26 Bg 980 -16 Bg 996 mode number reassigned in CCCBDB
27 Bg 894 -19 Bg 913 mode number reassigned in CCCBDB
28 Bg 541 -73 Bg 614 mode number reassigned in CCCBDB
29 Bg 189 -75 Bg 264 mode number reassigned in CCCBDB
30 Bu 3149 69 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3064 69 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3048 73 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2928 93 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1643 1 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1394 -51 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1382 -37 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1275        
38 Bu 1241 -5 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1022        
40 Bu 901        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 168        
The calculated vibrational frequencies were scaled by 0.9939

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.