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

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

mPW1PW91/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3034 29 Ag 3005  
3 Ag 3017 33 Ag 2984  
4 Ag 2893 47 Ag 2846  
5 Ag 1653 11 Ag 1642  
6 Ag 1417 -25 Ag 1442  
7 Ag 1388 -28 Ag 1416  
8 Ag 1361 27 Ag 1334  
9 Ag 1276 -4 Ag 1280  
10 Ag 1100 -87 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 880 -44 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2938 33 Au 2905 mode number reassigned in CCCBDB
16 Au 1147 -65 Au 1212 mode number reassigned in CCCBDB
17 Au 990 -5 Au 995 mode number reassigned in CCCBDB
18 Au 900 -12 Au 912 mode number reassigned in CCCBDB
19 Au 757 -17 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 80        
23 Bg 2919 8 Bg 2911  
24 Bg 1252 -28 Bg 1280  
25 Bg 1011        
26 Bg 989 -7 Bg 996 mode number reassigned in CCCBDB
27 Bg 897 -16 Bg 913 mode number reassigned in CCCBDB
28 Bg 541 -73 Bg 614 mode number reassigned in CCCBDB
29 Bg 183 -81 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3034 39 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3017 42 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2900 65 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1645 3 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1413 -32 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1388 -31 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1273        
38 Bu 1251 5 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1023        
40 Bu 893        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9518

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.