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

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

B3PW91/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3105 23 Ag 3082  
2 Ag 3030 25 Ag 3005  
3 Ag 3013 29 Ag 2984  
4 Ag 2899 53 Ag 2846  
5 Ag 1662 20 Ag 1642  
6 Ag 1434 -8 Ag 1442  
7 Ag 1402 -14 Ag 1416  
8 Ag 1372 38 Ag 1334  
9 Ag 1290 10 Ag 1280  
10 Ag 1109 -78 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 556 154 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2938 33 Au 2905 mode number reassigned in CCCBDB
16 Au 1171 -41 Au 1212 mode number reassigned in CCCBDB
17 Au 998 3 Au 995 mode number reassigned in CCCBDB
18 Au 892 -20 Au 912 mode number reassigned in CCCBDB
19 Au 764 -10 Au 774 mode number reassigned in CCCBDB
20 Au 549 -100 Au 649 mode number reassigned in CCCBDB
21 Au 151        
22 Au 83        
23 Bg 2917 6 Bg 2911  
24 Bg 1276 -4 Bg 1280  
25 Bg 1019        
26 Bg 999 3 Bg 996 mode number reassigned in CCCBDB
27 Bg 888 -25 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 189 -75 Bg 264 mode number reassigned in CCCBDB
30 Bu 3105 25 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3030 35 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3013 38 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2907 72 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1655 13 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1434 -11 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1401 -18 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1288        
38 Bu 1265 19 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1035        
40 Bu 897        
41 Bu 497 -55 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9627

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.