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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 3122 40 Ag 3082  
2 Ag 3042 37 Ag 3005  
3 Ag 3015 31 Ag 2984  
4 Ag 2901 55 Ag 2846  
5 Ag 1628 -14 Ag 1642  
6 Ag 1499 57 Ag 1442  
7 Ag 1451 35 Ag 1416  
8 Ag 1384 50 Ag 1334  
9 Ag 1320 40 Ag 1280  
10 Ag 1133 -54 Ag 1187  
11 Ag 981 -44 Ag 1025  
12 Ag 888 -36 Ag 924  
13 Ag 562 160 Ag 402  
14 Ag 264 -87 Ag 351  
15 Au 2949 44 Au 2905 mode number reassigned in CCCBDB
16 Au 1186 -26 Au 1212 mode number reassigned in CCCBDB
17 Au 998 3 Au 995 mode number reassigned in CCCBDB
18 Au 894 -18 Au 912 mode number reassigned in CCCBDB
19 Au 800 26 Au 774 mode number reassigned in CCCBDB
20 Au 557 -92 Au 649 mode number reassigned in CCCBDB
21 Au 127        
22 Au 73        
23 Bg 2930 19 Bg 2911  
24 Bg 1296 16 Bg 1280  
25 Bg 1081        
26 Bg 999 3 Bg 996 mode number reassigned in CCCBDB
27 Bg 891 -22 Bg 913 mode number reassigned in CCCBDB
28 Bg 548 -66 Bg 614 mode number reassigned in CCCBDB
29 Bg 148 -116 Bg 264 mode number reassigned in CCCBDB
30 Bu 3122 42 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3042 47 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3014 39 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2908 73 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1624 -18 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1504 59 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1447 28 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1323        
38 Bu 1291 45 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1069        
40 Bu 896        
41 Bu 510 -42 Bu 552 mode number reassigned in CCCBDB
42 Bu 181        
The calculated vibrational frequencies were scaled by 0.9568

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.