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

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

MP2/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3156 74 Ag 3082  
2 Ag 3049 44 Ag 3005  
3 Ag 3020 36 Ag 2984  
4 Ag 2952 106 Ag 2846  
5 Ag 1598 -44 Ag 1642  
6 Ag 1491 49 Ag 1442  
7 Ag 1406 -10 Ag 1416  
8 Ag 1387 53 Ag 1334  
9 Ag 1256 -24 Ag 1280  
10 Ag 1089 -98 Ag 1187  
11 Ag 949 -76 Ag 1025  
12 Ag 862 -62 Ag 924  
13 Ag 523 121 Ag 402  
14 Ag 240 -111 Ag 351  
15 Au 3049 144 Au 2905 mode number reassigned in CCCBDB
16 Au 1166 -46 Au 1212 mode number reassigned in CCCBDB
17 Au 994 -1 Au 995 mode number reassigned in CCCBDB
18 Au 867 -45 Au 912 mode number reassigned in CCCBDB
19 Au 754 -20 Au 774 mode number reassigned in CCCBDB
20 Au 524 -125 Au 649 mode number reassigned in CCCBDB
21 Au 111        
22 Au 60        
23 Bg 3040 129 Bg 2911  
24 Bg 1272 -8 Bg 1280  
25 Bg 1027        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 867 -46 Bg 913 mode number reassigned in CCCBDB
28 Bg 518 -96 Bg 614 mode number reassigned in CCCBDB
29 Bg 119 -145 Bg 264 mode number reassigned in CCCBDB
30 Bu 3156 76 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3049 54 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3020 45 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2955 120 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1595 -47 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1502 57 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1399 -20 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1272        
38 Bu 1250 4 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1008        
40 Bu 871        
41 Bu 467 -85 Bu 552 mode number reassigned in CCCBDB
42 Bu 166        
The calculated vibrational frequencies were scaled by 0.8719

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.