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

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

HF/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3085 3 Ag 3082  
2 Ag 3006 1 Ag 3005  
3 Ag 2984 0 Ag 2984  
4 Ag 2871 25 Ag 2846  
5 Ag 1654 12 Ag 1642  
6 Ag 1491 49 Ag 1442  
7 Ag 1444 28 Ag 1416  
8 Ag 1416 82 Ag 1334  
9 Ag 1316 36 Ag 1280  
10 Ag 1135 -52 Ag 1187  
11 Ag 987 -38 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 558 156 Ag 402  
14 Ag 257 -94 Ag 351  
15 Au 2920 15 Au 2905 mode number reassigned in CCCBDB
16 Au 1202 -10 Au 1212 mode number reassigned in CCCBDB
17 Au 1034 39 Au 995 mode number reassigned in CCCBDB
18 Au 983 71 Au 912 mode number reassigned in CCCBDB
19 Au 791 17 Au 774 mode number reassigned in CCCBDB
20 Au 564 -85 Au 649 mode number reassigned in CCCBDB
21 Au 140        
22 Au 71        
23 Bg 2898 -13 Bg 2911  
24 Bg 1302 22 Bg 1280  
25 Bg 1081        
26 Bg 1026 30 Bg 996 mode number reassigned in CCCBDB
27 Bg 979 66 Bg 913 mode number reassigned in CCCBDB
28 Bg 567 -47 Bg 614 mode number reassigned in CCCBDB
29 Bg 151 -113 Bg 264 mode number reassigned in CCCBDB
30 Bu 3085 5 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3005 10 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2984 9 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2872 37 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1648 6 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1495 50 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1438 19 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1326        
38 Bu 1304 58 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1064        
40 Bu 893        
41 Bu 503 -49 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9125

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.