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

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

MP2=FULL/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3120 38 Ag 3082  
2 Ag 3033 28 Ag 3005  
3 Ag 3015 31 Ag 2984  
4 Ag 2904 58 Ag 2846  
5 Ag 1618 -24 Ag 1642  
6 Ag 1421 -21 Ag 1442  
7 Ag 1388 -28 Ag 1416  
8 Ag 1361 27 Ag 1334  
9 Ag 1265 -15 Ag 1280  
10 Ag 1104 -83 Ag 1187  
11 Ag 963 -62 Ag 1025  
12 Ag 882 -42 Ag 924  
13 Ag 549 147 Ag 402  
14 Ag 261 -90 Ag 351  
15 Au 2957 52 Au 2905 mode number reassigned in CCCBDB
16 Au 1149 -63 Au 1212 mode number reassigned in CCCBDB
17 Au 979 -16 Au 995 mode number reassigned in CCCBDB
18 Au 851 -61 Au 912 mode number reassigned in CCCBDB
19 Au 761 -13 Au 774 mode number reassigned in CCCBDB
20 Au 538 -111 Au 649 mode number reassigned in CCCBDB
21 Au 138        
22 Au 72        
23 Bg 2938 27 Bg 2911  
24 Bg 1257 -23 Bg 1280  
25 Bg 1015        
26 Bg 980 -16 Bg 996 mode number reassigned in CCCBDB
27 Bg 850 -63 Bg 913 mode number reassigned in CCCBDB
28 Bg 531 -83 Bg 614 mode number reassigned in CCCBDB
29 Bg 156 -108 Bg 264 mode number reassigned in CCCBDB
30 Bu 3120 40 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3033 38 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3014 39 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2911 76 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1610 -32 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1421 -24 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1384 -35 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1264        
38 Bu 1245 -1 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1017        
40 Bu 892        
41 Bu 489 -63 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9486

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.