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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 35 Ag 3082  
2 Ag 3043 38 Ag 3005  
3 Ag 3024 40 Ag 2984  
4 Ag 2909 63 Ag 2846  
5 Ag 1661 19 Ag 1642  
6 Ag 1472 30 Ag 1442  
7 Ag 1436 20 Ag 1416  
8 Ag 1358 24 Ag 1334  
9 Ag 1318 38 Ag 1280  
10 Ag 1126 -61 Ag 1187  
11 Ag 976 -49 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 561 159 Ag 402  
14 Ag 266 -85 Ag 351  
15 Au 2956 51 Au 2905 mode number reassigned in CCCBDB
16 Au 1203 -9 Au 1212 mode number reassigned in CCCBDB
17 Au 1010 15 Au 995 mode number reassigned in CCCBDB
18 Au 932 20 Au 912 mode number reassigned in CCCBDB
19 Au 781 7 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 143        
22 Au 81        
23 Bg 2934 23 Bg 2911  
24 Bg 1301 21 Bg 1280  
25 Bg 1039        
26 Bg 1012 16 Bg 996 mode number reassigned in CCCBDB
27 Bg 928 15 Bg 913 mode number reassigned in CCCBDB
28 Bg 550 -64 Bg 614 mode number reassigned in CCCBDB
29 Bg 177 -87 Bg 264 mode number reassigned in CCCBDB
30 Bu 3117 37 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3043 48 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3024 49 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2917 82 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1656 14 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1466 21 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1439 20 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1318        
38 Bu 1278 32 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1066        
40 Bu 890        
41 Bu 510 -42 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9546

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.