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

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

HF/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3093 33 A' 3060  
2 A' 3045 -15 A' 3060  
3 A' 3029 14 A' 3015  
4 A' 3002 4 A' 2998  
5 A' 3000 2 A' 2998  
6 A' 2979 41 A' 2938  
7 A' 2876 -43 A' 2919  
8 A' 1691 35 A' 1656  
9 A' 1613 11 A' 1602  
10 A' 1480 35 A' 1445  
11 A' 1451 16 A' 1435  
12 A' 1420 29 A' 1391  
13 A' 1378 21 A' 1357  
14 A' 1306 6 A' 1300  
15 A' 1277 23 A' 1254  
16 A' 1167 -2 A' 1169  
17 A' 1053 28 A' 1025  
18 A' 939 -25 A' 964  
19 A' 857 17 A' 840  
20 A' 600 -27 A' 627  
21 A' 378 -24 A' 402  
22 A' 214 70 A' 144  
23 A" 2930 -45 A" 2975  
24 A" 1475 4 A" 1471  
25 A" 1078 69 A" 1009  
26 A" 1038 41 A" 997  
27 A" 1019 98 A" 921  
28 A" 990 84 A" 906  
29 A" 806 33 A" 773  
30 A" 639 12 A" 627  
31 A" 364 -92 A" 456  
32 A" 114 -57 A" 171  
33 A" 98        
The calculated vibrational frequencies were scaled by 0.9004

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.