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

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

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3119 37 Ag 3082  
2 Ag 3036 31 Ag 3005  
3 Ag 3023 39 Ag 2984  
4 Ag 2897 51 Ag 2846  
5 Ag 1672 30 Ag 1642  
6 Ag 1447 5 Ag 1442  
7 Ag 1410 -6 Ag 1416  
8 Ag 1342 8 Ag 1334  
9 Ag 1302 22 Ag 1280  
10 Ag 1132 -55 Ag 1187  
11 Ag 989 -36 Ag 1025  
12 Ag 910 -14 Ag 924  
13 Ag 574 172 Ag 402  
14 Ag 283 -68 Ag 351  
15 Au 2944 39 Au 2905 mode number reassigned in CCCBDB
16 Au 1175 -37 Au 1212 mode number reassigned in CCCBDB
17 Au 993 -2 Au 995 mode number reassigned in CCCBDB
18 Au 903 -9 Au 912 mode number reassigned in CCCBDB
19 Au 777 3 Au 774 mode number reassigned in CCCBDB
20 Au 561 -88 Au 649 mode number reassigned in CCCBDB
21 Au 165        
22 Au 82        
23 Bg 2921 10 Bg 2911  
24 Bg 1278 -2 Bg 1280  
25 Bg 1029        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 897 -16 Bg 913 mode number reassigned in CCCBDB
28 Bg 551 -63 Bg 614 mode number reassigned in CCCBDB
29 Bg 206 -58 Bg 264 mode number reassigned in CCCBDB
30 Bu 3119 39 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3036 41 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3022 47 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2907 72 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1666 24 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1439 -6 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1416 -3 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1302        
38 Bu 1260 14 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1059        
40 Bu 917        
41 Bu 521 -31 Bu 552 mode number reassigned in CCCBDB
42 Bu 186        
The calculated vibrational frequencies were scaled by 0.9836

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.