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

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

PBEPBE/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3148 88 A' 3060  
2 A' 3066 6 A' 3060  
3 A' 3060 45 A' 3015  
4 A' 3052 54 A' 2998  
5 A' 3042 44 A' 2998  
6 A' 3029 91 A' 2938  
7 A' 2925 6 A' 2919  
8 A' 1656 -0 A' 1656  
9 A' 1607 5 A' 1602  
10 A' 1469 24 A' 1445  
11 A' 1445 10 A' 1435  
12 A' 1395 4 A' 1391  
13 A' 1375 18 A' 1357  
14 A' 1300 -0 A' 1300  
15 A' 1275 21 A' 1254  
16 A' 1173 4 A' 1169  
17 A' 1047 22 A' 1025  
18 A' 957 -7 A' 964  
19 A' 879 39 A' 840  
20 A' 610 -17 A' 627  
21 A' 382 -20 A' 402  
22 A' 214 70 A' 144  
23 A" 2979 4 A" 2975  
24 A" 1461 -10 A" 1471  
25 A" 1039 30 A" 1009  
26 A" 1007 10 A" 997  
27 A" 962 41 A" 921  
28 A" 902 -4 A" 906  
29 A" 784 11 A" 773  
30 A" 628 1 A" 627  
31 A" 346 -110 A" 456  
32 A" 148 -23 A" 171  
33 A" 121        
The calculated vibrational frequencies were scaled by 0.9862

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.