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

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

B3PW91/6-31G(2df,p)

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 35 Ag 3082  
2 Ag 3041 36 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2895 49 Ag 2846  
5 Ag 1661 19 Ag 1642  
6 Ag 1416 -26 Ag 1442  
7 Ag 1389 -27 Ag 1416  
8 Ag 1356 22 Ag 1334  
9 Ag 1280 0 Ag 1280  
10 Ag 1101 -86 Ag 1187  
11 Ag 964 -61 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 552 150 Ag 402  
14 Ag 253 -98 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 1004 9 Au 995 mode number reassigned in CCCBDB
18 Au 903 -9 Au 912 mode number reassigned in CCCBDB
19 Au 759 -15 Au 774 mode number reassigned in CCCBDB
20 Au 551 -98 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 81        
23 Bg 2918 7 Bg 2911  
24 Bg 1254 -26 Bg 1280  
25 Bg 1016        
26 Bg 1004 8 Bg 996 mode number reassigned in CCCBDB
27 Bg 901 -12 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 191 -73 Bg 264 mode number reassigned in CCCBDB
30 Bu 3117 37 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3041 46 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3020 45 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2903 68 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1654 12 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1415 -30 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1390 -29 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1279        
38 Bu 1248 2 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1021        
40 Bu 895        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 169        
The calculated vibrational frequencies were scaled by 0.9614

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.