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

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

QCISD/6-31G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3120 38 Ag 3082  
2 Ag 3041 36 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2902 56 Ag 2846  
5 Ag 1652 10 Ag 1642  
6 Ag 1454 12 Ag 1442  
7 Ag 1416 0 Ag 1416  
8 Ag 1387 53 Ag 1334  
9 Ag 1284 4 Ag 1280  
10 Ag 1109 -78 Ag 1187  
11 Ag 970 -55 Ag 1025  
12 Ag 881 -43 Ag 924  
13 Ag 550 148 Ag 402  
14 Ag 259 -92 Ag 351  
15 Au 2948 43 Au 2905 mode number reassigned in CCCBDB
16 Au 1162 -50 Au 1212 mode number reassigned in CCCBDB
17 Au 982 -13 Au 995 mode number reassigned in CCCBDB
18 Au 876 -36 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 136        
22 Au 75        
23 Bg 2930 19 Bg 2911  
24 Bg 1274 -6 Bg 1280  
25 Bg 1034        
26 Bg 983 -13 Bg 996 mode number reassigned in CCCBDB
27 Bg 874 -39 Bg 913 mode number reassigned in CCCBDB
28 Bg 533 -81 Bg 614 mode number reassigned in CCCBDB
29 Bg 157 -107 Bg 264 mode number reassigned in CCCBDB
30 Bu 3120 40 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3041 46 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3019 44 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2908 73 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1645 3 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1459 14 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1411 -8 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1286        
38 Bu 1268 22 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1032        
40 Bu 892        
41 Bu 491 -61 Bu 552 mode number reassigned in CCCBDB
42 Bu 176        
The calculated vibrational frequencies were scaled by 0.9414

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.