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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3124 64 A' 3060  
2 A' 3054 -6 A' 3060  
3 A' 3045 30 A' 3015  
4 A' 3022 24 A' 2998  
5 A' 3021 23 A' 2998  
6 A' 3008 70 A' 2938  
7 A' 2901 -18 A' 2919  
8 A' 1644 -12 A' 1656  
9 A' 1587 -15 A' 1602  
10 A' 1474 29 A' 1445  
11 A' 1439 4 A' 1435  
12 A' 1401 10 A' 1391  
13 A' 1365 8 A' 1357  
14 A' 1290 -10 A' 1300  
15 A' 1264 10 A' 1254  
16 A' 1160 -9 A' 1169  
17 A' 1040 15 A' 1025  
18 A' 942 -22 A' 964  
19 A' 863 23 A' 840  
20 A' 598 -29 A' 627  
21 A' 376 -26 A' 402  
22 A' 208 64 A' 144  
23 A" 2959 -16 A" 2975  
24 A" 1470 -1 A" 1471  
25 A" 1047 38 A" 1009  
26 A" 1020 23 A" 997  
27 A" 983 62 A" 921  
28 A" 932 26 A" 906  
29 A" 795 22 A" 773  
30 A" 633 6 A" 627  
31 A" 354 -102 A" 456  
32 A" 143 -28 A" 171  
33 A" 114        
The calculated vibrational frequencies were scaled by 0.9745

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.