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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3133 73 A' 3060  
2 A' 3067 7 A' 3060  
3 A' 3050 35 A' 3015  
4 A' 3036 38 A' 2998  
5 A' 3029 31 A' 2998  
6 A' 3010 72 A' 2938  
7 A' 2925 6 A' 2919  
8 A' 1625 -31 A' 1656  
9 A' 1558 -44 A' 1602  
10 A' 1473 28 A' 1445  
11 A' 1432 -3 A' 1435  
12 A' 1412 21 A' 1391  
13 A' 1350 -7 A' 1357  
14 A' 1291 -9 A' 1300  
15 A' 1255 1 A' 1254  
16 A' 1158 -11 A' 1169  
17 A' 1033 8 A' 1025  
18 A' 935 -29 A' 964  
19 A' 851 11 A' 840  
20 A' 584 -43 A' 627  
21 A' 365 -37 A' 402  
22 A' 212 68 A' 144  
23 A" 3003 28 A" 2975  
24 A" 1454 -17 A" 1471  
25 A" 1042 33 A" 1009  
26 A" 979 -18 A" 997  
27 A" 891 -30 A" 921  
28 A" 800 -106 A" 906  
29 A" 751 -22 A" 773  
30 A" 600 -27 A" 627  
31 A" 324 -132 A" 456  
32 A" 116 -55 A" 171  
33 A" 87        
The calculated vibrational frequencies were scaled by 0.9663

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.