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

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

B3PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3114 32 Ag 3082  
2 Ag 3041 36 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2906 60 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1472 30 Ag 1442  
7 Ag 1436 20 Ag 1416  
8 Ag 1355 21 Ag 1334  
9 Ag 1317 37 Ag 1280  
10 Ag 1124 -63 Ag 1187  
11 Ag 972 -53 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 559 157 Ag 402  
14 Ag 263 -88 Ag 351  
15 Au 2953 48 Au 2905 mode number reassigned in CCCBDB
16 Au 1202 -10 Au 1212 mode number reassigned in CCCBDB
17 Au 1008 13 Au 995 mode number reassigned in CCCBDB
18 Au 927 15 Au 912 mode number reassigned in CCCBDB
19 Au 780 6 Au 774 mode number reassigned in CCCBDB
20 Au 556 -93 Au 649 mode number reassigned in CCCBDB
21 Au 142        
22 Au 79        
23 Bg 2930 19 Bg 2911  
24 Bg 1300 20 Bg 1280  
25 Bg 1037        
26 Bg 1009 13 Bg 996 mode number reassigned in CCCBDB
27 Bg 922 9 Bg 913 mode number reassigned in CCCBDB
28 Bg 548 -66 Bg 614 mode number reassigned in CCCBDB
29 Bg 176 -88 Bg 264 mode number reassigned in CCCBDB
30 Bu 3114 34 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3041 46 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2915 80 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1651 9 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1466 21 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1438 19 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1318        
38 Bu 1276 30 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1065        
40 Bu 887        
41 Bu 509 -43 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9594

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.