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

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

MP2/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3121 39 Ag 3082  
2 Ag 3040 35 Ag 3005  
3 Ag 3014 30 Ag 2984  
4 Ag 2903 57 Ag 2846  
5 Ag 1638 -4 Ag 1642  
6 Ag 1459 17 Ag 1442  
7 Ag 1413 -3 Ag 1416  
8 Ag 1380 46 Ag 1334  
9 Ag 1288 8 Ag 1280  
10 Ag 1113 -74 Ag 1187  
11 Ag 974 -51 Ag 1025  
12 Ag 888 -36 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 263 -88 Ag 351  
15 Au 2955 50 Au 2905 mode number reassigned in CCCBDB
16 Au 1164 -48 Au 1212 mode number reassigned in CCCBDB
17 Au 986 -9 Au 995 mode number reassigned in CCCBDB
18 Au 869 -43 Au 912 mode number reassigned in CCCBDB
19 Au 774 -0 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 139        
22 Au 77        
23 Bg 2938 27 Bg 2911  
24 Bg 1274 -6 Bg 1280  
25 Bg 1040        
26 Bg 988 -8 Bg 996 mode number reassigned in CCCBDB
27 Bg 868 -45 Bg 913 mode number reassigned in CCCBDB
28 Bg 537 -77 Bg 614 mode number reassigned in CCCBDB
29 Bg 163 -101 Bg 264 mode number reassigned in CCCBDB
30 Bu 3121 41 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3040 45 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3014 39 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2910 75 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1631 -11 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1462 17 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1408 -11 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1289        
38 Bu 1265 19 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1037        
40 Bu 898        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 179        
The calculated vibrational frequencies were scaled by 0.943

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.