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

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

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3129 47 Ag 3082  
2 Ag 3046 41 Ag 3005  
3 Ag 3031 47 Ag 2984  
4 Ag 2907 61 Ag 2846  
5 Ag 1656 14 Ag 1642  
6 Ag 1404 -38 Ag 1442  
7 Ag 1382 -34 Ag 1416  
8 Ag 1354 20 Ag 1334  
9 Ag 1279 -1 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 886 -38 Ag 924  
13 Ag 554 152 Ag 402  
14 Ag 251 -100 Ag 351  
15 Au 2951 46 Au 2905 mode number reassigned in CCCBDB
16 Au 1144 -68 Au 1212 mode number reassigned in CCCBDB
17 Au 987 -8 Au 995 mode number reassigned in CCCBDB
18 Au 908 -4 Au 912 mode number reassigned in CCCBDB
19 Au 753 -21 Au 774 mode number reassigned in CCCBDB
20 Au 542 -107 Au 649 mode number reassigned in CCCBDB
21 Au 150        
22 Au 76        
23 Bg 2932 21 Bg 2911  
24 Bg 1248 -32 Bg 1280  
25 Bg 1008        
26 Bg 984 -12 Bg 996 mode number reassigned in CCCBDB
27 Bg 905 -8 Bg 913 mode number reassigned in CCCBDB
28 Bg 542 -72 Bg 614 mode number reassigned in CCCBDB
29 Bg 184 -80 Bg 264 mode number reassigned in CCCBDB
30 Bu 3129 49 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3046 51 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3031 56 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2915 80 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1648 6 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1401 -44 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1384 -35 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1276        
38 Bu 1247 1 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1021        
40 Bu 897        
41 Bu 494 -58 Bu 552 mode number reassigned in CCCBDB
42 Bu 168        
The calculated vibrational frequencies were scaled by 0.9646

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.