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

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

mPW1PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3132 50 Ag 3082  
2 Ag 3046 41 Ag 3005  
3 Ag 3030 46 Ag 2984  
4 Ag 2908 62 Ag 2846  
5 Ag 1671 29 Ag 1642  
6 Ag 1401 -41 Ag 1442  
7 Ag 1376 -40 Ag 1416  
8 Ag 1361 27 Ag 1334  
9 Ag 1274 -6 Ag 1280  
10 Ag 1106 -81 Ag 1187  
11 Ag 968 -57 Ag 1025  
12 Ag 890 -34 Ag 924  
13 Ag 557 155 Ag 402  
14 Ag 254 -97 Ag 351  
15 Au 2953 48 Au 2905 mode number reassigned in CCCBDB
16 Au 1147 -65 Au 1212 mode number reassigned in CCCBDB
17 Au 996 1 Au 995 mode number reassigned in CCCBDB
18 Au 899 -13 Au 912 mode number reassigned in CCCBDB
19 Au 759 -15 Au 774 mode number reassigned in CCCBDB
20 Au 549 -100 Au 649 mode number reassigned in CCCBDB
21 Au 154        
22 Au 81        
23 Bg 2934 23 Bg 2911  
24 Bg 1252 -28 Bg 1280  
25 Bg 1009        
26 Bg 994 -2 Bg 996 mode number reassigned in CCCBDB
27 Bg 896 -17 Bg 913 mode number reassigned in CCCBDB
28 Bg 545 -69 Bg 614 mode number reassigned in CCCBDB
29 Bg 190 -74 Bg 264 mode number reassigned in CCCBDB
30 Bu 3131 51 Bu 3080 mode number reassigned in CCCBDB
31 Bu 3046 51 Bu 2995 mode number reassigned in CCCBDB
32 Bu 3030 55 Bu 2975 mode number reassigned in CCCBDB
33 Bu 2913 78 Bu 2835 mode number reassigned in CCCBDB
34 Bu 1663 21 Bu 1642 mode number reassigned in CCCBDB
35 Bu 1395 -50 Bu 1445 mode number reassigned in CCCBDB
36 Bu 1376 -43 Bu 1419 mode number reassigned in CCCBDB
37 Bu 1271        
38 Bu 1250 4 Bu 1246 mode number reassigned in CCCBDB
39 Bu 1022        
40 Bu 902        
41 Bu 495 -57 Bu 552 mode number reassigned in CCCBDB
42 Bu 171        
The calculated vibrational frequencies were scaled by 0.9583

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.