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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3116 34 Ag 3082  
2 Ag 3023 18 Ag 3005  
3 Ag 2987 3 Ag 2984  
4 Ag 2932 86 Ag 2846  
5 Ag 1698 56 Ag 1642  
6 Ag 1486 44 Ag 1442  
7 Ag 1414 -2 Ag 1416  
8 Ag 1411 77 Ag 1334  
9 Ag 1269 -11 Ag 1280  
10 Ag 1089 -98 Ag 1187  
11 Ag 956 -69 Ag 1025  
12 Ag 866 -58 Ag 924  
13 Ag 527 125 Ag 402  
14 Ag 241 -110 Ag 351  
15 Au 3025 120 Au 2905 mode number reassigned in CCCBDB
16 Au 1167 -45 Au 1212 mode number reassigned in CCCBDB
17 Au 1022 27 Au 995 mode number reassigned in CCCBDB
18 Au 943 31 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 543 -106 Au 649 mode number reassigned in CCCBDB
21 Au 112        
22 Au 64        
23 Bg 3016 105 Bg 2911  
24 Bg 1269 -11 Bg 1280  
25 Bg 1041        
26 Bg 1016 20 Bg 996 mode number reassigned in CCCBDB
27 Bg 941 28 Bg 913 mode number reassigned in CCCBDB
28 Bg 539 -75 Bg 614 mode number reassigned in CCCBDB
29 Bg 127 -137 Bg 264 mode number reassigned in CCCBDB
30 Bu 3116 36 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3023 28 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2987 12 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2935 100 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1694 52 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1495 50 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1408 -11 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1285        
38 Bu 1263 17 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1012        
40 Bu 875        
41 Bu 473 -79 Bu 552 mode number reassigned in CCCBDB
42 Bu 166        
The calculated vibrational frequencies were scaled by 0.8165

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.