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

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

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3166 84 Ag 3082  
2 Ag 3062 57 Ag 3005  
3 Ag 3028 44 Ag 2984  
4 Ag 2949 103 Ag 2846  
5 Ag 1654 12 Ag 1642  
6 Ag 1443 1 Ag 1442  
7 Ag 1374 -42 Ag 1416  
8 Ag 1342 8 Ag 1334  
9 Ag 1242 -38 Ag 1280  
10 Ag 1084 -103 Ag 1187  
11 Ag 944 -81 Ag 1025  
12 Ag 877 -47 Ag 924  
13 Ag 528 126 Ag 402  
14 Ag 244 -107 Ag 351  
15 Au 3041 136 Au 2905 mode number reassigned in CCCBDB
16 Au 1122 -90 Au 1212 mode number reassigned in CCCBDB
17 Au 974 -21 Au 995 mode number reassigned in CCCBDB
18 Au 871 -41 Au 912 mode number reassigned in CCCBDB
19 Au 744 -30 Au 774 mode number reassigned in CCCBDB
20 Au 527 -122 Au 649 mode number reassigned in CCCBDB
21 Au 125        
22 Au 63        
23 Bg 3028 117 Bg 2911  
24 Bg 1229 -51 Bg 1280  
25 Bg 998        
26 Bg 976 -20 Bg 996 mode number reassigned in CCCBDB
27 Bg 869 -44 Bg 913 mode number reassigned in CCCBDB
28 Bg 520 -94 Bg 614 mode number reassigned in CCCBDB
29 Bg 153 -111 Bg 264 mode number reassigned in CCCBDB
30 Bu 3166 86 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3062 67 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3028 53 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2956 121 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1649 7 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1453 8 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1370 -49 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1240        
38 Bu 1230 -16 Bu 1246 mode number reassigned in CCCBDB
39 Bu 999        
40 Bu 882        
41 Bu 473 -79 Bu 552 mode number reassigned in CCCBDB
42 Bu 161        
The calculated vibrational frequencies were scaled by 0.8955

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.