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

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

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3162 80 Ag 3082  
2 Ag 3059 54 Ag 3005  
3 Ag 3027 43 Ag 2984  
4 Ag 2955 109 Ag 2846  
5 Ag 1671 29 Ag 1642  
6 Ag 1469 27 Ag 1442  
7 Ag 1400 -16 Ag 1416  
8 Ag 1374 40 Ag 1334  
9 Ag 1262 -18 Ag 1280  
10 Ag 1089 -98 Ag 1187  
11 Ag 952 -73 Ag 1025  
12 Ag 870 -54 Ag 924  
13 Ag 526 124 Ag 402  
14 Ag 237 -114 Ag 351  
15 Au 3050 145 Au 2905 mode number reassigned in CCCBDB
16 Au 1149 -63 Au 1212 mode number reassigned in CCCBDB
17 Au 994 -1 Au 995 mode number reassigned in CCCBDB
18 Au 890 -22 Au 912 mode number reassigned in CCCBDB
19 Au 751 -23 Au 774 mode number reassigned in CCCBDB
20 Au 531 -118 Au 649 mode number reassigned in CCCBDB
21 Au 115        
22 Au 63        
23 Bg 3037 126 Bg 2911  
24 Bg 1255 -25 Bg 1280  
25 Bg 1015        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 889 -24 Bg 913 mode number reassigned in CCCBDB
28 Bg 525 -89 Bg 614 mode number reassigned in CCCBDB
29 Bg 135 -129 Bg 264 mode number reassigned in CCCBDB
30 Bu 3162 82 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3059 64 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3027 52 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2961 126 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1667 25 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1479 34 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1395 -24 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1264        
38 Bu 1252 6 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1009        
40 Bu 878        
41 Bu 471 -81 Bu 552 mode number reassigned in CCCBDB
42 Bu 158        
The calculated vibrational frequencies were scaled by 0.8789

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.