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

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

CISD/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3106 46 A' 3060  
2 A' 3053 -7 A' 3060  
3 A' 3036 21 A' 3015  
4 A' 3026 28 A' 2998  
5 A' 3017 19 A' 2998  
6 A' 3008 70 A' 2938  
7 A' 2917 -2 A' 2919  
8 A' 1711 55 A' 1656  
9 A' 1639 37 A' 1602  
10 A' 1469 24 A' 1445  
11 A' 1440 5 A' 1435  
12 A' 1403 12 A' 1391  
13 A' 1363 6 A' 1357  
14 A' 1293 -7 A' 1300  
15 A' 1260 6 A' 1254  
16 A' 1160 -9 A' 1169  
17 A' 1038 13 A' 1025  
18 A' 938 -26 A' 964  
19 A' 867 27 A' 840  
20 A' 592 -35 A' 627  
21 A' 374 -28 A' 402  
22 A' 216 72 A' 144  
23 A" 2968 -7 A" 2975  
24 A" 1459 -12 A" 1471  
25 A" 1046 37 A" 1009  
26 A" 1003 6 A" 997  
27 A" 964 43 A" 921  
28 A" 918 12 A" 906  
29 A" 780 7 A" 773  
30 A" 618 -9 A" 627  
31 A" 346 -110 A" 456  
32 A" 116 -55 A" 171  
33 A" 101        
The calculated vibrational frequencies were scaled by 0.9258

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.