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

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

B1B95/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3108 26 Ag 3082  
2 Ag 3033 28 Ag 3005  
3 Ag 3015 31 Ag 2984  
4 Ag 2890 44 Ag 2846  
5 Ag 1670 28 Ag 1642  
6 Ag 1441 -1 Ag 1442  
7 Ag 1394 -22 Ag 1416  
8 Ag 1378 44 Ag 1334  
9 Ag 1278 -2 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 967 -58 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 546 144 Ag 402  
14 Ag 273 -78 Ag 351  
15 Au 2934 29 Au 2905 mode number reassigned in CCCBDB
16 Au 1174 -38 Au 1212 mode number reassigned in CCCBDB
17 Au 993 -2 Au 995 mode number reassigned in CCCBDB
18 Au 894 -18 Au 912 mode number reassigned in CCCBDB
19 Au 756 -18 Au 774 mode number reassigned in CCCBDB
20 Au 558 -91 Au 649 mode number reassigned in CCCBDB
21 Au 160        
22 Au 92        
23 Bg 2915 4 Bg 2911  
24 Bg 1270 -10 Bg 1280  
25 Bg 1025        
26 Bg 996 0 Bg 996 mode number reassigned in CCCBDB
27 Bg 891 -22 Bg 913 mode number reassigned in CCCBDB
28 Bg 546 -68 Bg 614 mode number reassigned in CCCBDB
29 Bg 208 -56 Bg 264 mode number reassigned in CCCBDB
30 Bu 3108 28 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3033 38 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3015 40 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2897 62 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1663 21 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1441 -4 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 1031        
40 Bu 896        
41 Bu 489 -63 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9493

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.