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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3138 56 Ag 3082  
2 Ag 3050 45 Ag 3005  
3 Ag 3028 44 Ag 2984  
4 Ag 2909 63 Ag 2846  
5 Ag 1621 -21 Ag 1642  
6 Ag 1436 -6 Ag 1442  
7 Ag 1403 -13 Ag 1416  
8 Ag 1367 33 Ag 1334  
9 Ag 1275 -5 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 967 -58 Ag 1025  
12 Ag 879 -45 Ag 924  
13 Ag 549 147 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2965 60 Au 2905 mode number reassigned in CCCBDB
16 Au 1136 -76 Au 1212 mode number reassigned in CCCBDB
17 Au 974 -21 Au 995 mode number reassigned in CCCBDB
18 Au 851 -61 Au 912 mode number reassigned in CCCBDB
19 Au 759 -15 Au 774 mode number reassigned in CCCBDB
20 Au 531 -118 Au 649 mode number reassigned in CCCBDB
21 Au 123        
22 Au 58        
23 Bg 2947 36 Bg 2911  
24 Bg 1245 -35 Bg 1280  
25 Bg 1018        
26 Bg 975 -21 Bg 996 mode number reassigned in CCCBDB
27 Bg 850 -63 Bg 913 mode number reassigned in CCCBDB
28 Bg 525 -89 Bg 614 mode number reassigned in CCCBDB
29 Bg 90 -174 Bg 264 mode number reassigned in CCCBDB
30 Bu 3138 58 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3050 55 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3028 53 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2916 81 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1614 -28 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1438 -7 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1399 -20 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1274        
38 Bu 1253 7 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1025        
40 Bu 891        
41 Bu 489 -63 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9406

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.