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

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

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3059 -1 A' 3060  
2 A' 3020 -40 A' 3060  
3 A' 3003 -12 A' 3015  
4 A' 2981 -17 A' 2998  
5 A' 2979 -19 A' 2998  
6 A' 2959 21 A' 2938  
7 A' 2871 -48 A' 2919  
8 A' 1710 54 A' 1656  
9 A' 1635 33 A' 1602  
10 A' 1462 17 A' 1445  
11 A' 1441 6 A' 1435  
12 A' 1400 9 A' 1391  
13 A' 1365 8 A' 1357  
14 A' 1297 -3 A' 1300  
15 A' 1259 5 A' 1254  
16 A' 1157 -12 A' 1169  
17 A' 1039 14 A' 1025  
18 A' 927 -37 A' 964  
19 A' 854 14 A' 840  
20 A' 594 -33 A' 627  
21 A' 376 -26 A' 402  
22 A' 214 70 A' 144  
23 A" 2908 -67 A" 2975  
24 A" 1454 -17 A" 1471  
25 A" 1060 51 A" 1009  
26 A" 1033 36 A" 997  
27 A" 1001 80 A" 921  
28 A" 960 54 A" 906  
29 A" 797 24 A" 773  
30 A" 634 7 A" 627  
31 A" 360 -96 A" 456  
32 A" 122 -49 A" 171  
33 A" 107        
The calculated vibrational frequencies were scaled by 0.9085

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.