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

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

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3184 124 A' 3060  
2 A 3120 60 A' 3060  
3 A' 3093 78 A' 3015  
4 A 3079 81 A' 2998  
5 A' 3069 71 A' 2998  
6 A 3076 138 A' 2938  
7 A' 2953 34 A' 2919  
8 A 2948 1292 A' 1656  
9 A' 1596 -6 A' 1602  
10 A 1597 152 A' 1445  
11 A' 1414 -21 A' 1435  
12 A 1484 93 A' 1391  
13 A' 1336 -21 A' 1357  
14 A 1391 91 A' 1300  
15 A' 1213 -41 A' 1254  
16 A 1264 95 A' 1169  
17 A' 1008 -17 A' 1025  
18 A 1092 128 A' 964  
19 A' 849 9 A' 840  
20 A 1017 390 A' 627  
21 A' 356 -46 A' 402  
22 A 959 815 A' 144  
23 A" 3079 104 A" 2975  
24 A 861 -610 A" 1471  
25 A" 1019 10 A" 1009  
26 A 763 -234 A" 997  
27 A" 931 10 A" 921  
28 A 560 -346 A" 906  
29 A" 742 -31 A" 773  
30 A 216 -411 A" 627  
31 A" 324 -132 A" 456  
32 A 160 -11 A" 171  
33 A" 105        
The calculated vibrational frequencies were scaled by 0.9136

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.