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

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

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3066 -16 Ag 3082  
2 Ag 3004 -1 Ag 3005  
3 Ag 2981 -3 Ag 2984  
4 Ag 2866 20 Ag 2846  
5 Ag 1689 47 Ag 1642  
6 Ag 1466 24 Ag 1442  
7 Ag 1435 19 Ag 1416  
8 Ag 1412 78 Ag 1334  
9 Ag 1307 27 Ag 1280  
10 Ag 1113 -74 Ag 1187  
11 Ag 970 -55 Ag 1025  
12 Ag 873 -51 Ag 924  
13 Ag 550 148 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2900 -5 Au 2905 mode number reassigned in CCCBDB
16 Au 1189 -23 Au 1212 mode number reassigned in CCCBDB
17 Au 1030 35 Au 995 mode number reassigned in CCCBDB
18 Au 960 48 Au 912 mode number reassigned in CCCBDB
19 Au 775 1 Au 774 mode number reassigned in CCCBDB
20 Au 555 -94 Au 649 mode number reassigned in CCCBDB
21 Au 143        
22 Au 76        
23 Bg 2879 -32 Bg 2911  
24 Bg 1294 14 Bg 1280  
25 Bg 1059        
26 Bg 1022 26 Bg 996 mode number reassigned in CCCBDB
27 Bg 957 44 Bg 913 mode number reassigned in CCCBDB
28 Bg 555 -59 Bg 614 mode number reassigned in CCCBDB
29 Bg 164 -100 Bg 264 mode number reassigned in CCCBDB
30 Bu 3066 -14 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3003 8 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2980 5 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2868 33 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1682 40 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1470 25 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1429 10 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1310        
38 Bu 1294 48 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1044        
40 Bu 884        
41 Bu 495 -57 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.8985

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.