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

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

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3135 53 Ag 3082  
2 Ag 3041 36 Ag 3005  
3 Ag 3019 35 Ag 2984  
4 Ag 2899 53 Ag 2846  
5 Ag 1601 -41 Ag 1642  
6 Ag 1474 32 Ag 1442  
7 Ag 1434 18 Ag 1416  
8 Ag 1382 48 Ag 1334  
9 Ag 1297 17 Ag 1280  
10 Ag 1122 -65 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 869 -55 Ag 924  
13 Ag 546 144 Ag 402  
14 Ag 258 -93 Ag 351  
15 Au 2959 54 Au 2905 mode number reassigned in CCCBDB
16 Au 1180 -32 Au 1212 mode number reassigned in CCCBDB
17 Au 981 -14 Au 995 mode number reassigned in CCCBDB
18 Au 822 -90 Au 912 mode number reassigned in CCCBDB
19 Au 793 19 Au 774 mode number reassigned in CCCBDB
20 Au 538 -111 Au 649 mode number reassigned in CCCBDB
21 Au 110        
22 Au 62        
23 Bg 2940 29 Bg 2911  
24 Bg 1278 -2 Bg 1280  
25 Bg 1067        
26 Bg 980 -16 Bg 996 mode number reassigned in CCCBDB
27 Bg 817 -96 Bg 913 mode number reassigned in CCCBDB
28 Bg 537 -77 Bg 614 mode number reassigned in CCCBDB
29 Bg 144 -120 Bg 264 mode number reassigned in CCCBDB
30 Bu 3135 55 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3041 46 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3018 43 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2905 70 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1597 -45 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1472 27 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1428 9 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1305        
38 Bu 1279 33 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1048        
40 Bu 881        
41 Bu 489 -63 Bu 552 mode number reassigned in CCCBDB
42 Bu 178        
The calculated vibrational frequencies were scaled by 0.9631

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.