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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3139 79 A' 3060  
2 A' 3073 13 A' 3060  
3 A' 3063 48 A' 3015  
4 A' 3056 58 A' 2998  
5 A' 3043 45 A' 2998  
6 A' 3030 92 A' 2938  
7 A' 2940 21 A' 2919  
8 A' 1632 -24 A' 1656  
9 A' 1603 1 A' 1602  
10 A' 1509 64 A' 1445  
11 A' 1470 35 A' 1435  
12 A' 1417 26 A' 1391  
13 A' 1403 46 A' 1357  
14 A' 1327 27 A' 1300  
15 A' 1289 35 A' 1254  
16 A' 1171 2 A' 1169  
17 A' 1060 35 A' 1025  
18 A' 943 -21 A' 964  
19 A' 856 16 A' 840  
20 A' 615 -12 A' 627  
21 A' 390 -12 A' 402  
22 A' 220 76 A' 144  
23 A" 2971 -4 A" 2975  
24 A" 1508 37 A" 1471  
25 A" 1058 49 A" 1009  
26 A" 1012 15 A" 997  
27 A" 961 40 A" 921  
28 A" 895 -11 A" 906  
29 A" 779 6 A" 773  
30 A" 624 -3 A" 627  
31 A" 344 -112 A" 456  
32 A" 152 -19 A" 171  
33 A" 119        
The calculated vibrational frequencies were scaled by 0.9945

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.