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

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

QCISD/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3101 19 Ag 3082  
2 Ag 3024 19 Ag 3005  
3 Ag 3006 22 Ag 2984  
4 Ag 2896 50 Ag 2846  
5 Ag 1641 -1 Ag 1642  
6 Ag 1439 -3 Ag 1442  
7 Ag 1405 -11 Ag 1416  
8 Ag 1385 51 Ag 1334  
9 Ag 1277 -3 Ag 1280  
10 Ag 1110 -77 Ag 1187  
11 Ag 969 -56 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 260 -91 Ag 351  
15 Au 2940 35 Au 2905 mode number reassigned in CCCBDB
16 Au 1163 -49 Au 1212 mode number reassigned in CCCBDB
17 Au 981 -14 Au 995 mode number reassigned in CCCBDB
18 Au 868 -44 Au 912 mode number reassigned in CCCBDB
19 Au 765 -9 Au 774 mode number reassigned in CCCBDB
20 Au 541 -108 Au 649 mode number reassigned in CCCBDB
21 Au 138        
22 Au 72        
23 Bg 2920 9 Bg 2911  
24 Bg 1272 -8 Bg 1280  
25 Bg 1027        
26 Bg 981 -15 Bg 996 mode number reassigned in CCCBDB
27 Bg 867 -46 Bg 913 mode number reassigned in CCCBDB
28 Bg 536 -78 Bg 614 mode number reassigned in CCCBDB
29 Bg 154 -110 Bg 264 mode number reassigned in CCCBDB
30 Bu 3101 21 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3024 29 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3006 31 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2902 67 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1634 -8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1441 -4 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1400 -19 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1279        
38 Bu 1263 17 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1027        
40 Bu 892        
41 Bu 492 -60 Bu 552 mode number reassigned in CCCBDB
42 Bu 177        
The calculated vibrational frequencies were scaled by 0.9541

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.