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

Compare vibrational frequencies in CCCBDB for C5H8 (1,3-Pentadiene, (Z)-)

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3146 86 A' 3060  
2 A' 3067 7 A' 3060  
3 A' 3061 46 A' 3015  
4 A' 3055 57 A' 2998  
5 A' 3038 40 A' 2998  
6 A' 3025 87 A' 2938  
7 A' 2926 7 A' 2919  
8 A' 1646 -10 A' 1656  
9 A' 1605 3 A' 1602  
10 A' 1486 41 A' 1445  
11 A' 1460 25 A' 1435  
12 A' 1413 22 A' 1391  
13 A' 1392 35 A' 1357  
14 A' 1314 14 A' 1300  
15 A' 1286 32 A' 1254  
16 A' 1176 7 A' 1169  
17 A' 1055 30 A' 1025  
18 A' 954 -10 A' 964  
19 A' 871 31 A' 840  
20 A' 613 -14 A' 627  
21 A' 385 -17 A' 402  
22 A' 214 70 A' 144  
23 A" 2967 -8 A" 2975  
24 A" 1479 8 A" 1471  
25 A" 1052 43 A" 1009  
26 A" 1015 18 A" 997  
27 A" 969 48 A" 921  
28 A" 906 -0 A" 906  
29 A" 789 16 A" 773  
30 A" 632 5 A" 627  
31 A" 350 -106 A" 456  
32 A" 148 -23 A" 171  
33 A" 121        
The calculated vibrational frequencies were scaled by 0.9924

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.