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

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

B3LYP/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3117 57 A' 3060  
2 A' 3062 2 A' 3060  
3 A' 3047 32 A' 3015  
4 A' 3034 36 A' 2998  
5 A' 3029 31 A' 2998  
6 A' 3013 75 A' 2938  
7 A' 2929 10 A' 2919  
8 A' 1660 4 A' 1656  
9 A' 1603 1 A' 1602  
10 A' 1439 -6 A' 1445  
11 A' 1410 -25 A' 1435  
12 A' 1367 -24 A' 1391  
13 A' 1330 -27 A' 1357  
14 A' 1262 -38 A' 1300  
15 A' 1227 -27 A' 1254  
16 A' 1142 -27 A' 1169  
17 A' 1012 -13 A' 1025  
18 A' 922 -42 A' 964  
19 A' 856 16 A' 840  
20 A' 579 -48 A' 627  
21 A' 366 -36 A' 402  
22 A' 211 67 A' 144  
23 A" 2972 -3 A" 2975  
24 A" 1433 -38 A" 1471  
25 A" 1018 9 A" 1009  
26 A" 1009 12 A" 997  
27 A" 968 47 A" 921  
28 A" 891 -15 A" 906  
29 A" 787 14 A" 773  
30 A" 628 1 A" 627  
31 A" 339 -117 A" 456  
32 A" 146 -25 A" 171  
33 A" 117        
The calculated vibrational frequencies were scaled by 0.9657

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.