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

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

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3065 5 A' 3060  
2 A' 3028 -32 A' 3060  
3 A' 3008 -7 A' 3015  
4 A' 2992 -6 A' 2998  
5 A' 2984 -14 A' 2998  
6 A' 2966 28 A' 2938  
7 A' 2879 -40 A' 2919  
8 A' 1698 42 A' 1656  
9 A' 1637 35 A' 1602  
10 A' 1501 56 A' 1445  
11 A' 1468 33 A' 1435  
12 A' 1429 38 A' 1391  
13 A' 1404 47 A' 1357  
14 A' 1334 34 A' 1300  
15 A' 1291 37 A' 1254  
16 A' 1170 1 A' 1169  
17 A' 1066 41 A' 1025  
18 A' 924 -40 A' 964  
19 A' 838 -2 A' 840  
20 A' 611 -16 A' 627  
21 A' 392 -10 A' 402  
22 A' 224 80 A' 144  
23 A" 2912 -63 A" 2975  
24 A" 1499 28 A" 1471  
25 A" 1093 84 A" 1009  
26 A" 1057 60 A" 997  
27 A" 1038 117 A" 921  
28 A" 995 89 A" 906  
29 A" 814 41 A" 773  
30 A" 644 17 A" 627  
31 A" 360 -96 A" 456  
32 A" 116 -55 A" 171  
33 A" 98        
The calculated vibrational frequencies were scaled by 0.9026

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.