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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3143 83 A' 3060  
2 A' 3074 14 A' 3060  
3 A' 3065 50 A' 3015  
4 A' 3054 56 A' 2998  
5 A' 3048 50 A' 2998  
6 A' 3035 97 A' 2938  
7 A' 2940 21 A' 2919  
8 A' 1640 -16 A' 1656  
9 A' 1603 1 A' 1602  
10 A' 1491 46 A' 1445  
11 A' 1454 19 A' 1435  
12 A' 1400 9 A' 1391  
13 A' 1386 29 A' 1357  
14 A' 1313 13 A' 1300  
15 A' 1278 24 A' 1254  
16 A' 1168 -1 A' 1169  
17 A' 1052 27 A' 1025  
18 A' 948 -16 A' 964  
19 A' 870 30 A' 840  
20 A' 613 -14 A' 627  
21 A' 388 -14 A' 402  
22 A' 221 77 A' 144  
23 A" 2984 9 A" 2975  
24 A" 1489 18 A" 1471  
25 A" 1046 37 A" 1009  
26 A" 1004 7 A" 997  
27 A" 955 34 A" 921  
28 A" 893 -13 A" 906  
29 A" 776 3 A" 773  
30 A" 622 -5 A" 627  
31 A" 340 -116 A" 456  
32 A" 152 -19 A" 171  
33 A" 119        
The calculated vibrational frequencies were scaled by 0.9909

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.