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

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

B3PW91/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3118 36 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3019 35 Ag 2984  
4 Ag 2897 51 Ag 2846  
5 Ag 1666 24 Ag 1642  
6 Ag 1425 -17 Ag 1442  
7 Ag 1395 -21 Ag 1416  
8 Ag 1364 30 Ag 1334  
9 Ag 1282 2 Ag 1280  
10 Ag 1102 -85 Ag 1187  
11 Ag 965 -60 Ag 1025  
12 Ag 882 -42 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2940 35 Au 2905 mode number reassigned in CCCBDB
16 Au 1151 -61 Au 1212 mode number reassigned in CCCBDB
17 Au 997 2 Au 995 mode number reassigned in CCCBDB
18 Au 895 -17 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 80        
23 Bg 2922 11 Bg 2911  
24 Bg 1257 -23 Bg 1280  
25 Bg 1013        
26 Bg 998 2 Bg 996 mode number reassigned in CCCBDB
27 Bg 892 -21 Bg 913 mode number reassigned in CCCBDB
28 Bg 541 -73 Bg 614 mode number reassigned in CCCBDB
29 Bg 185 -79 Bg 264 mode number reassigned in CCCBDB
30 Bu 3118 38 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2903 68 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1659 17 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1424 -21 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1395 -24 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1279        
38 Bu 1254 8 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1025        
40 Bu 894        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9584

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.