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

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

HF/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3096 36 A' 3060  
2 A' 3055 -5 A' 3060  
3 A' 3036 21 A' 3015  
4 A' 3007 9 A' 2998  
5 A' 3003 5 A' 2998  
6 A' 2988 50 A' 2938  
7 A' 2890 -29 A' 2919  
8 A' 1691 35 A' 1656  
9 A' 1611 9 A' 1602  
10 A' 1471 26 A' 1445  
11 A' 1444 9 A' 1435  
12 A' 1415 24 A' 1391  
13 A' 1369 11 A' 1357  
14 A' 1305 5 A' 1300  
15 A' 1267 13 A' 1254  
16 A' 1167 -2 A' 1169  
17 A' 1046 21 A' 1025  
18 A' 937 -27 A' 964  
19 A' 858 18 A' 840  
20 A' 592 -35 A' 627  
21 A' 373 -29 A' 402  
22 A' 214 70 A' 144  
23 A" 2942 -33 A" 2975  
24 A" 1464 -7 A" 1471  
25 A" 1069 60 A" 1009  
26 A" 1047 50 A" 997  
27 A" 1023 102 A" 921  
28 A" 979 73 A" 906  
29 A" 812 39 A" 773  
30 A" 646 19 A" 627  
31 A" 356 -100 A" 456  
32 A" 121 -50 A" 171  
33 A" 99        
The calculated vibrational frequencies were scaled by 0.9014

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.