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

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

B3PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3109 27 Ag 3082  
2 Ag 3032 27 Ag 3005  
3 Ag 3015 31 Ag 2984  
4 Ag 2897 51 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1418 -24 Ag 1442  
7 Ag 1390 -26 Ag 1416  
8 Ag 1359 25 Ag 1334  
9 Ag 1282 2 Ag 1280  
10 Ag 1105 -82 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 883 -41 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 251 -100 Ag 351  
15 Au 2936 31 Au 2905 mode number reassigned in CCCBDB
16 Au 1154 -58 Au 1212 mode number reassigned in CCCBDB
17 Au 999 4 Au 995 mode number reassigned in CCCBDB
18 Au 901 -11 Au 912 mode number reassigned in CCCBDB
19 Au 761 -13 Au 774 mode number reassigned in CCCBDB
20 Au 546 -103 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 73        
23 Bg 2916 5 Bg 2911  
24 Bg 1261 -19 Bg 1280  
25 Bg 1014        
26 Bg 997 1 Bg 996 mode number reassigned in CCCBDB
27 Bg 898 -15 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 180 -84 Bg 264 mode number reassigned in CCCBDB
30 Bu 3109 29 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3032 37 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3015 40 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2904 69 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1648 6 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1417 -28 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1389 -30 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1280        
38 Bu 1256 10 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1025        
40 Bu 893        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 167        
The calculated vibrational frequencies were scaled by 0.9631

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.