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

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

CISD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3094 34 A' 3060  
2 A' 3044 -16 A' 3060  
3 A' 3030 15 A' 3015  
4 A' 3016 18 A' 2998  
5 A' 3007 9 A' 2998  
6 A' 2997 59 A' 2938  
7 A' 2921 2 A' 2919  
8 A' 1678 22 A' 1656  
9 A' 1621 19 A' 1602  
10 A' 1512 67 A' 1445  
11 A' 1468 33 A' 1435  
12 A' 1429 38 A' 1391  
13 A' 1402 45 A' 1357  
14 A' 1329 29 A' 1300  
15 A' 1289 35 A' 1254  
16 A' 1166 -3 A' 1169  
17 A' 1063 38 A' 1025  
18 A' 927 -37 A' 964  
19 A' 844 4 A' 840  
20 A' 609 -18 A' 627  
21 A' 389 -13 A' 402  
22 A' 224 80 A' 144  
23 A" 2962 -13 A" 2975  
24 A" 1508 37 A" 1471  
25 A" 1080 71 A" 1009  
26 A" 1011 14 A" 997  
27 A" 980 59 A" 921  
28 A" 944 38 A" 906  
29 A" 785 12 A" 773  
30 A" 620 -7 A" 627  
31 A" 346 -110 A" 456  
32 A" 111 -60 A" 171  
33 A" 94        
The calculated vibrational frequencies were scaled by 0.939

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.