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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 3127 45 Ag 3082  
2 Ag 3047 42 Ag 3005  
3 Ag 3021 37 Ag 2984  
4 Ag 2891 45 Ag 2846  
5 Ag 1666 24 Ag 1642  
6 Ag 1462 20 Ag 1442  
7 Ag 1428 12 Ag 1416  
8 Ag 1372 38 Ag 1334  
9 Ag 1310 30 Ag 1280  
10 Ag 1129 -58 Ag 1187  
11 Ag 983 -42 Ag 1025  
12 Ag 893 -31 Ag 924  
13 Ag 563 161 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2938 33 Au 2905 mode number reassigned in CCCBDB
16 Au 1177 -35 Au 1212 mode number reassigned in CCCBDB
17 Au 1009 14 Au 995 mode number reassigned in CCCBDB
18 Au 933 21 Au 912 mode number reassigned in CCCBDB
19 Au 783 9 Au 774 mode number reassigned in CCCBDB
20 Au 560 -89 Au 649 mode number reassigned in CCCBDB
21 Au 143        
22 Au 80        
23 Bg 2916 5 Bg 2911  
24 Bg 1278 -2 Bg 1280  
25 Bg 1046        
26 Bg 1009 13 Bg 996 mode number reassigned in CCCBDB
27 Bg 928 15 Bg 913 mode number reassigned in CCCBDB
28 Bg 553 -61 Bg 614 mode number reassigned in CCCBDB
29 Bg 177 -87 Bg 264 mode number reassigned in CCCBDB
30 Bu 3127 47 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3047 52 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3020 45 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2898 63 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1660 18 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1462 17 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1429 10 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1312        
38 Bu 1280 34 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1060        
40 Bu 905        
41 Bu 508 -44 Bu 552 mode number reassigned in CCCBDB
42 Bu 173        
The calculated vibrational frequencies were scaled by 0.9577

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.