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

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

B1B95/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3156 74 Ag 3082  
2 Ag 3055 50 Ag 3005  
3 Ag 3021 37 Ag 2984  
4 Ag 2951 105 Ag 2846  
5 Ag 1668 26 Ag 1642  
6 Ag 1470 28 Ag 1442  
7 Ag 1388 -28 Ag 1416  
8 Ag 1374 40 Ag 1334  
9 Ag 1252 -28 Ag 1280  
10 Ag 1084 -103 Ag 1187  
11 Ag 943 -82 Ag 1025  
12 Ag 870 -54 Ag 924  
13 Ag 518 116 Ag 402  
14 Ag 244 -107 Ag 351  
15 Au 3045 140 Au 2905 mode number reassigned in CCCBDB
16 Au 1162 -50 Au 1212 mode number reassigned in CCCBDB
17 Au 989 -6 Au 995 mode number reassigned in CCCBDB
18 Au 888 -24 Au 912 mode number reassigned in CCCBDB
19 Au 747 -27 Au 774 mode number reassigned in CCCBDB
20 Au 541 -108 Au 649 mode number reassigned in CCCBDB
21 Au 128        
22 Au 74        
23 Bg 3033 122 Bg 2911  
24 Bg 1258 -22 Bg 1280  
25 Bg 1021        
26 Bg 991 -5 Bg 996 mode number reassigned in CCCBDB
27 Bg 886 -27 Bg 913 mode number reassigned in CCCBDB
28 Bg 529 -85 Bg 614 mode number reassigned in CCCBDB
29 Bg 162 -102 Bg 264 mode number reassigned in CCCBDB
30 Bu 3156 76 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3055 60 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3021 46 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2957 122 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1664 22 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1480 35 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1381 -38 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1267        
38 Bu 1243 -3 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1005        
40 Bu 875        
41 Bu 459 -93 Bu 552 mode number reassigned in CCCBDB
42 Bu 160        
The calculated vibrational frequencies were scaled by 0.883

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.