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

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

B3LYP/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3111 51 A' 3060  
2 A 3031 -29 A' 3060  
3 A' 3038 23 A' 3015  
4 A 3021 23 A' 2998  
5 A' 3019 21 A' 2998  
6 A 2989 51 A' 2938  
7 A' 2914 -5 A' 2919  
8 A 2909 1253 A' 1656  
9 A' 1603 1 A' 1602  
10 A 1623 178 A' 1445  
11 A' 1421 -14 A' 1435  
12 A 1430 39 A' 1391  
13 A' 1349 -8 A' 1357  
14 A 1367 67 A' 1300  
15 A' 1247 -7 A' 1254  
16 A 1286 117 A' 1169  
17 A' 1028 3 A' 1025  
18 A 1102 138 A' 964  
19 A' 862 22 A' 840  
20 A 1031 404 A' 627  
21 A' 377 -25 A' 402  
22 A 973 829 A' 144  
23 A" 2951 -24 A" 2975  
24 A 901 -570 A" 1471  
25 A" 1024 15 A" 1009  
26 A 805 -192 A" 997  
27 A" 961 40 A" 921  
28 A 557 -349 A" 906  
29 A" 778 5 A" 773  
30 A 237 -390 A" 627  
31 A" 349 -107 A" 456  
32 A 177 6 A" 171  
33 A" 116        
The calculated vibrational frequencies were scaled by 0.9668

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.