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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3116 56 A' 3060  
2 A 3040 -20 A' 3060  
3 A' 3040 25 A' 3015  
4 A 3024 26 A' 2998  
5 A' 3020 22 A' 2998  
6 A 2992 54 A' 2938  
7 A' 2913 -6 A' 2919  
8 A 2908 1252 A' 1656  
9 A' 1614 12 A' 1602  
10 A 1634 189 A' 1445  
11 A' 1433 -2 A' 1435  
12 A 1448 57 A' 1391  
13 A' 1357 0 A' 1357  
14 A 1385 85 A' 1300  
15 A' 1252 -2 A' 1254  
16 A 1292 123 A' 1169  
17 A' 1031 6 A' 1025  
18 A 1106 142 A' 964  
19 A' 864 24 A' 840  
20 A 1033 406 A' 627  
21 A' 374 -28 A' 402  
22 A 976 832 A' 144  
23 A" 2953 -22 A" 2975  
24 A 887 -584 A" 1471  
25 A" 1029 20 A" 1009  
26 A 797 -200 A" 997  
27 A" 956 35 A" 921  
28 A 556 -350 A" 906  
29 A" 776 3 A" 773  
30 A 235 -392 A" 627  
31 A" 346 -110 A" 456  
32 A 179 8 A" 171  
33 A" 119        
The calculated vibrational frequencies were scaled by 0.9603

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.