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

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

MP2/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3142 60 Ag 3082  
2 Ag 3050 45 Ag 3005  
3 Ag 3033 49 Ag 2984  
4 Ag 2918 72 Ag 2846  
5 Ag 1629 -13 Ag 1642  
6 Ag 1406 -36 Ag 1442  
7 Ag 1383 -33 Ag 1416  
8 Ag 1353 19 Ag 1334  
9 Ag 1263 -17 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 550 148 Ag 402  
14 Ag 260 -91 Ag 351  
15 Au 2975 70 Au 2905 mode number reassigned in CCCBDB
16 Au 1142 -70 Au 1212 mode number reassigned in CCCBDB
17 Au 983 -12 Au 995 mode number reassigned in CCCBDB
18 Au 878 -34 Au 912 mode number reassigned in CCCBDB
19 Au 754 -20 Au 774 mode number reassigned in CCCBDB
20 Au 544 -105 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 80        
23 Bg 2958 47 Bg 2911  
24 Bg 1250 -30 Bg 1280  
25 Bg 1007        
26 Bg 985 -11 Bg 996 mode number reassigned in CCCBDB
27 Bg 877 -36 Bg 913 mode number reassigned in CCCBDB
28 Bg 535 -79 Bg 614 mode number reassigned in CCCBDB
29 Bg 176 -88 Bg 264 mode number reassigned in CCCBDB
30 Bu 3142 62 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3050 55 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3033 58 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2923 88 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1622 -20 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1404 -41 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1382 -37 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1260        
38 Bu 1241 -5 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1016        
40 Bu 898        
41 Bu 488 -64 Bu 552 mode number reassigned in CCCBDB
42 Bu 177        
The calculated vibrational frequencies were scaled by 0.9525

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.