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

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

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 27 Ag 3082  
2 Ag 3030 25 Ag 3005  
3 Ag 3006 22 Ag 2984  
4 Ag 2874 28 Ag 2846  
5 Ag 1659 17 Ag 1642  
6 Ag 1451 9 Ag 1442  
7 Ag 1418 2 Ag 1416  
8 Ag 1364 30 Ag 1334  
9 Ag 1302 22 Ag 1280  
10 Ag 1124 -63 Ag 1187  
11 Ag 979 -46 Ag 1025  
12 Ag 890 -34 Ag 924  
13 Ag 558 156 Ag 402  
14 Ag 256 -95 Ag 351  
15 Au 2923 18 Au 2905 mode number reassigned in CCCBDB
16 Au 1168 -44 Au 1212 mode number reassigned in CCCBDB
17 Au 1004 9 Au 995 mode number reassigned in CCCBDB
18 Au 931 19 Au 912 mode number reassigned in CCCBDB
19 Au 777 3 Au 774 mode number reassigned in CCCBDB
20 Au 555 -94 Au 649 mode number reassigned in CCCBDB
21 Au 143        
22 Au 74        
23 Bg 2901 -10 Bg 2911  
24 Bg 1270 -10 Bg 1280  
25 Bg 1040        
26 Bg 1004 8 Bg 996 mode number reassigned in CCCBDB
27 Bg 927 14 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 172 -92 Bg 264 mode number reassigned in CCCBDB
30 Bu 3109 29 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3030 35 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3006 31 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2882 47 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1653 11 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1451 6 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1418 -1 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1304        
38 Bu 1273 27 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1053        
40 Bu 901        
41 Bu 503 -49 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9466

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.