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

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

CCD/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3120 60 A' 3060  
2 A' 3065 5 A' 3060  
3 A' 3051 36 A' 3015  
4 A' 3040 42 A' 2998  
5 A' 3032 34 A' 2998  
6 A' 3018 80 A' 2938  
7 A' 2949 30 A' 2919  
8 A' 1665 9 A' 1656  
9 A' 1615 13 A' 1602  
10 A' 1532 87 A' 1445  
11 A' 1480 45 A' 1435  
12 A' 1442 51 A' 1391  
13 A' 1413 56 A' 1357  
14 A' 1337 37 A' 1300  
15 A' 1297 43 A' 1254  
16 A' 1173 4 A' 1169  
17 A' 1071 46 A' 1025  
18 A' 934 -30 A' 964  
19 A' 849 9 A' 840  
20 A' 612 -15 A' 627  
21 A' 391 -11 A' 402  
22 A' 227 83 A' 144  
23 A" 2993 18 A" 2975  
24 A" 1528 57 A" 1471  
25 A" 1084 75 A" 1009  
26 A" 991 -6 A" 997  
27 A" 957 36 A" 921  
28 A" 917 11 A" 906  
29 A" 769 -4 A" 773  
30 A" 610 -17 A" 627  
31 A" 340 -116 A" 456  
32 A" 110 -61 A" 171  
33 A" 92        
The calculated vibrational frequencies were scaled by 0.9723

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.