return to home page

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

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

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3081 -1 Ag 3082  
2 Ag 3010 5 Ag 3005  
3 Ag 2993 9 Ag 2984  
4 Ag 2875 29 Ag 2846  
5 Ag 1679 37 Ag 1642  
6 Ag 1446 4 Ag 1442  
7 Ag 1423 7 Ag 1416  
8 Ag 1409 75 Ag 1334  
9 Ag 1302 22 Ag 1280  
10 Ag 1116 -71 Ag 1187  
11 Ag 975 -50 Ag 1025  
12 Ag 878 -46 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 255 -96 Ag 351  
15 Au 2915 10 Au 2905 mode number reassigned in CCCBDB
16 Au 1186 -26 Au 1212 mode number reassigned in CCCBDB
17 Au 1021 26 Au 995 mode number reassigned in CCCBDB
18 Au 961 49 Au 912 mode number reassigned in CCCBDB
19 Au 772 -2 Au 774 mode number reassigned in CCCBDB
20 Au 556 -93 Au 649 mode number reassigned in CCCBDB
21 Au 152        
22 Au 76        
23 Bg 2894 -17 Bg 2911  
24 Bg 1290 10 Bg 1280  
25 Bg 1055        
26 Bg 1011 15 Bg 996 mode number reassigned in CCCBDB
27 Bg 957 44 Bg 913 mode number reassigned in CCCBDB
28 Bg 558 -56 Bg 614 mode number reassigned in CCCBDB
29 Bg 174 -90 Bg 264 mode number reassigned in CCCBDB
30 Bu 3080 0 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3010 15 Bu 2995 mode number reassigned in CCCBDB
32 Bu 2993 18 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2880 45 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1671 29 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1448 3 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1419 -0 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1304        
38 Bu 1289 43 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1040        
40 Bu 890        
41 Bu 499 -53 Bu 552 mode number reassigned in CCCBDB
42 Bu 175        
The calculated vibrational frequencies were scaled by 0.9106

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.