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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3126 66 A' 3060  
2 A' 3066 6 A' 3060  
3 A' 3054 39 A' 3015  
4 A' 3044 46 A' 2998  
5 A' 3034 36 A' 2998  
6 A' 3020 82 A' 2938  
7 A' 2930 11 A' 2919  
8 A' 1653 -3 A' 1656  
9 A' 1614 12 A' 1602  
10 A' 1500 55 A' 1445  
11 A' 1463 28 A' 1435  
12 A' 1415 24 A' 1391  
13 A' 1398 41 A' 1357  
14 A' 1323 23 A' 1300  
15 A' 1285 31 A' 1254  
16 A' 1169 -0 A' 1169  
17 A' 1058 33 A' 1025  
18 A' 941 -23 A' 964  
19 A' 858 18 A' 840  
20 A' 613 -14 A' 627  
21 A' 390 -12 A' 402  
22 A' 221 77 A' 144  
23 A" 2966 -9 A" 2975  
24 A" 1498 27 A" 1471  
25 A" 1060 51 A" 1009  
26 A" 1019 22 A" 997  
27 A" 978 57 A" 921  
28 A" 921 15 A" 906  
29 A" 785 12 A" 773  
30 A" 627 0 A" 627  
31 A" 347 -109 A" 456  
32 A" 144 -27 A" 171  
33 A" 114        
The calculated vibrational frequencies were scaled by 0.9649

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.