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

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

mPW1PW91/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3100 18 Ag 3082  
2 Ag 3026 21 Ag 3005  
3 Ag 3008 24 Ag 2984  
4 Ag 2895 49 Ag 2846  
5 Ag 1652 10 Ag 1642  
6 Ag 1461 19 Ag 1442  
7 Ag 1428 12 Ag 1416  
8 Ag 1347 13 Ag 1334  
9 Ag 1311 31 Ag 1280  
10 Ag 1120 -67 Ag 1187  
11 Ag 971 -54 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 555 153 Ag 402  
14 Ag 260 -91 Ag 351  
15 Au 2942 37 Au 2905 mode number reassigned in CCCBDB
16 Au 1194 -18 Au 1212 mode number reassigned in CCCBDB
17 Au 1005 10 Au 995 mode number reassigned in CCCBDB
18 Au 927 15 Au 912 mode number reassigned in CCCBDB
19 Au 774 0 Au 774 mode number reassigned in CCCBDB
20 Au 551 -98 Au 649 mode number reassigned in CCCBDB
21 Au 145        
22 Au 72        
23 Bg 2919 8 Bg 2911  
24 Bg 1294 14 Bg 1280  
25 Bg 1031        
26 Bg 1006 10 Bg 996 mode number reassigned in CCCBDB
27 Bg 923 10 Bg 913 mode number reassigned in CCCBDB
28 Bg 546 -68 Bg 614 mode number reassigned in CCCBDB
29 Bg 170 -94 Bg 264 mode number reassigned in CCCBDB
30 Bu 3099 19 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3026 31 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3008 33 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2903 68 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1647 5 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1456 11 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1430 11 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1311        
38 Bu 1271 25 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1059        
40 Bu 885        
41 Bu 505 -47 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.9496

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.