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

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

mPW1PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3113 31 Ag 3082  
2 Ag 3036 31 Ag 3005  
3 Ag 3019 35 Ag 2984  
4 Ag 2900 54 Ag 2846  
5 Ag 1660 18 Ag 1642  
6 Ag 1417 -25 Ag 1442  
7 Ag 1393 -23 Ag 1416  
8 Ag 1362 28 Ag 1334  
9 Ag 1285 5 Ag 1280  
10 Ag 1108 -79 Ag 1187  
11 Ag 969 -56 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 553 151 Ag 402  
14 Ag 251 -100 Ag 351  
15 Au 2939 34 Au 2905 mode number reassigned in CCCBDB
16 Au 1153 -59 Au 1212 mode number reassigned in CCCBDB
17 Au 1004 9 Au 995 mode number reassigned in CCCBDB
18 Au 912 -0 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 547 -102 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 74        
23 Bg 2919 8 Bg 2911  
24 Bg 1260 -20 Bg 1280  
25 Bg 1019        
26 Bg 1000 4 Bg 996 mode number reassigned in CCCBDB
27 Bg 908 -5 Bg 913 mode number reassigned in CCCBDB
28 Bg 547 -67 Bg 614 mode number reassigned in CCCBDB
29 Bg 186 -78 Bg 264 mode number reassigned in CCCBDB
30 Bu 3112 32 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3036 41 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2908 73 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1653 11 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1417 -28 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1393 -26 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1283        
38 Bu 1260 14 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1026        
40 Bu 897        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 166        
The calculated vibrational frequencies were scaled by 0.9592

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.