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

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

B3PW91/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3113 31 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3016 32 Ag 2984  
4 Ag 2893 47 Ag 2846  
5 Ag 1668 26 Ag 1642  
6 Ag 1439 -3 Ag 1442  
7 Ag 1406 -10 Ag 1416  
8 Ag 1373 39 Ag 1334  
9 Ag 1287 7 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2935 30 Au 2905 mode number reassigned in CCCBDB
16 Au 1159 -53 Au 1212 mode number reassigned in CCCBDB
17 Au 996 1 Au 995 mode number reassigned in CCCBDB
18 Au 892 -20 Au 912 mode number reassigned in CCCBDB
19 Au 763 -11 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 148        
22 Au 81        
23 Bg 2915 4 Bg 2911  
24 Bg 1266 -14 Bg 1280  
25 Bg 1020        
26 Bg 998 2 Bg 996 mode number reassigned in CCCBDB
27 Bg 890 -23 Bg 913 mode number reassigned in CCCBDB
28 Bg 540 -74 Bg 614 mode number reassigned in CCCBDB
29 Bg 184 -80 Bg 264 mode number reassigned in CCCBDB
30 Bu 3113 33 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3015 40 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2899 64 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1661 19 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1440 -5 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1404 -15 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1285        
38 Bu 1262 16 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1030        
40 Bu 896        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9567

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.