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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' 3076 16 A' 3060  
2 A' 3038 -22 A' 3060  
3 A' 3018 3 A' 3015  
4 A' 3002 4 A' 2998  
5 A' 2994 -4 A' 2998  
6 A' 2976 38 A' 2938  
7 A' 2889 -30 A' 2919  
8 A' 1704 48 A' 1656  
9 A' 1642 40 A' 1602  
10 A' 1506 61 A' 1445  
11 A' 1473 38 A' 1435  
12 A' 1434 43 A' 1391  
13 A' 1408 51 A' 1357  
14 A' 1338 38 A' 1300  
15 A' 1295 41 A' 1254  
16 A' 1174 5 A' 1169  
17 A' 1069 44 A' 1025  
18 A' 927 -37 A' 964  
19 A' 841 1 A' 840  
20 A' 613 -14 A' 627  
21 A' 393 -9 A' 402  
22 A' 225 81 A' 144  
23 A" 2922 -53 A" 2975  
24 A" 1504 33 A" 1471  
25 A" 1096 87 A" 1009  
26 A" 1060 63 A" 997  
27 A" 1042 121 A" 921  
28 A" 998 92 A" 906  
29 A" 817 44 A" 773  
30 A" 646 19 A" 627  
31 A" 361 -95 A" 456  
32 A" 116 -55 A" 171  
33 A" 99        
The calculated vibrational frequencies were scaled by 0.9056

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.