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

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

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3134 52 Ag 3082  
2 Ag 3049 44 Ag 3005  
3 Ag 3032 48 Ag 2984  
4 Ag 2910 64 Ag 2846  
5 Ag 1669 27 Ag 1642  
6 Ag 1403 -39 Ag 1442  
7 Ag 1378 -38 Ag 1416  
8 Ag 1360 26 Ag 1334  
9 Ag 1277 -3 Ag 1280  
10 Ag 1107 -80 Ag 1187  
11 Ag 969 -56 Ag 1025  
12 Ag 890 -34 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2954 49 Au 2905 mode number reassigned in CCCBDB
16 Au 1149 -63 Au 1212 mode number reassigned in CCCBDB
17 Au 996 1 Au 995 mode number reassigned in CCCBDB
18 Au 897 -15 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 549 -100 Au 649 mode number reassigned in CCCBDB
21 Au 154        
22 Au 80        
23 Bg 2935 24 Bg 2911  
24 Bg 1253 -27 Bg 1280  
25 Bg 1009        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 894 -19 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 190 -74 Bg 264 mode number reassigned in CCCBDB
30 Bu 3134 54 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3049 54 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 1661 19 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1397 -48 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1379 -40 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1273        
38 Bu 1251 5 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1024        
40 Bu 901        
41 Bu 496 -56 Bu 552 mode number reassigned in CCCBDB
42 Bu 170        
The calculated vibrational frequencies were scaled by 0.965

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.