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

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

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3107 25 Ag 3082  
2 Ag 3029 24 Ag 3005  
3 Ag 3013 29 Ag 2984  
4 Ag 2894 48 Ag 2846  
5 Ag 1658 16 Ag 1642  
6 Ag 1416 -26 Ag 1442  
7 Ag 1388 -28 Ag 1416  
8 Ag 1360 26 Ag 1334  
9 Ag 1280 -0 Ag 1280  
10 Ag 1104 -83 Ag 1187  
11 Ag 966 -59 Ag 1025  
12 Ag 884 -40 Ag 924  
13 Ag 551 149 Ag 402  
14 Ag 252 -99 Ag 351  
15 Au 2935 30 Au 2905 mode number reassigned in CCCBDB
16 Au 1153 -59 Au 1212 mode number reassigned in CCCBDB
17 Au 999 4 Au 995 mode number reassigned in CCCBDB
18 Au 903 -9 Au 912 mode number reassigned in CCCBDB
19 Au 760 -14 Au 774 mode number reassigned in CCCBDB
20 Au 546 -103 Au 649 mode number reassigned in CCCBDB
21 Au 149        
22 Au 73        
23 Bg 2915 4 Bg 2911  
24 Bg 1259 -21 Bg 1280  
25 Bg 1014        
26 Bg 997 1 Bg 996 mode number reassigned in CCCBDB
27 Bg 900 -13 Bg 913 mode number reassigned in CCCBDB
28 Bg 544 -70 Bg 614 mode number reassigned in CCCBDB
29 Bg 180 -84 Bg 264 mode number reassigned in CCCBDB
30 Bu 3107 27 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3029 34 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3013 38 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2902 67 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1650 8 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1415 -30 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1387 -32 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1278        
38 Bu 1255 9 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1023        
40 Bu 895        
41 Bu 493 -59 Bu 552 mode number reassigned in CCCBDB
42 Bu 167        
The calculated vibrational frequencies were scaled by 0.9567

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.