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

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

LSDA/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3143 61 Ag 3082  
2 Ag 3048 43 Ag 3005  
3 Ag 3038 54 Ag 2984  
4 Ag 2903 57 Ag 2846  
5 Ag 1681 39 Ag 1642  
6 Ag 1375 -68 Ag 1442  
7 Ag 1341 -75 Ag 1416  
8 Ag 1333 -1 Ag 1334  
9 Ag 1249 -31 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 913 -11 Ag 924  
13 Ag 561 159 Ag 402  
14 Ag 264 -87 Ag 351  
15 Au 2946 41 Au 2905 mode number reassigned in CCCBDB
16 Au 1110 -102 Au 1212 mode number reassigned in CCCBDB
17 Au 977 -18 Au 995 mode number reassigned in CCCBDB
18 Au 872 -40 Au 912 mode number reassigned in CCCBDB
19 Au 749 -25 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 173        
22 Au 77        
23 Bg 2929 18 Bg 2911  
24 Bg 1217 -63 Bg 1280  
25 Bg 985        
26 Bg 978 -18 Bg 996 mode number reassigned in CCCBDB
27 Bg 869 -44 Bg 913 mode number reassigned in CCCBDB
28 Bg 543 -71 Bg 614 mode number reassigned in CCCBDB
29 Bg 215 -49 Bg 264 mode number reassigned in CCCBDB
30 Bu 3143 63 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3049 54 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3038 63 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2910 75 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1672 30 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1355 -90 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1341 -78 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1242        
38 Bu 1232 -14 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1008        
40 Bu 914        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 169        
The calculated vibrational frequencies were scaled by 0.989

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.