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

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

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3130 48 Ag 3082  
2 Ag 3046 41 Ag 3005  
3 Ag 3032 48 Ag 2984  
4 Ag 2910 64 Ag 2846  
5 Ag 1670 28 Ag 1642  
6 Ag 1400 -42 Ag 1442  
7 Ag 1374 -42 Ag 1416  
8 Ag 1353 19 Ag 1334  
9 Ag 1261 -19 Ag 1280  
10 Ag 1103 -84 Ag 1187  
11 Ag 956 -69 Ag 1025  
12 Ag 892 -32 Ag 924  
13 Ag 539 137 Ag 402  
14 Ag 248 -103 Ag 351  
15 Au 2955 50 Au 2905 mode number reassigned in CCCBDB
16 Au 1169 -43 Au 1212 mode number reassigned in CCCBDB
17 Au 992 -3 Au 995 mode number reassigned in CCCBDB
18 Au 896 -16 Au 912 mode number reassigned in CCCBDB
19 Au 754 -20 Au 774 mode number reassigned in CCCBDB
20 Au 565 -84 Au 649 mode number reassigned in CCCBDB
21 Au 166        
22 Au 96        
23 Bg 2936 25 Bg 2911  
24 Bg 1261 -19 Bg 1280  
25 Bg 1015        
26 Bg 995 -1 Bg 996 mode number reassigned in CCCBDB
27 Bg 893 -20 Bg 913 mode number reassigned in CCCBDB
28 Bg 551 -63 Bg 614 mode number reassigned in CCCBDB
29 Bg 221 -43 Bg 264 mode number reassigned in CCCBDB
30 Bu 3130 50 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3045 50 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3032 57 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2916 81 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1661 19 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1402 -43 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1354 -65 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1271        
38 Bu 1242 -4 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1016        
40 Bu 898        
41 Bu 468 -84 Bu 552 mode number reassigned in CCCBDB
42 Bu 161        
The calculated vibrational frequencies were scaled by 0.9612

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.