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

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

QCISD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3085 25 A' 3060  
2 A' 3019 -41 A' 3060  
3 A' 3009 -6 A' 3015  
4 A' 3000 2 A' 2998  
5 A' 2983 -15 A' 2998  
6 A' 2975 37 A' 2938  
7 A' 2893 -26 A' 2919  
8 A' 1655 -1 A' 1656  
9 A' 1592 -10 A' 1602  
10 A' 1492 47 A' 1445  
11 A' 1451 16 A' 1435  
12 A' 1422 31 A' 1391  
13 A' 1382 25 A' 1357  
14 A' 1308 8 A' 1300  
15 A' 1275 21 A' 1254  
16 A' 1165 -4 A' 1169  
17 A' 1051 26 A' 1025  
18 A' 942 -22 A' 964  
19 A' 859 19 A' 840  
20 A' 602 -25 A' 627  
21 A' 379 -23 A' 402  
22 A' 217 73 A' 144  
23 A" 2943 -32 A" 2975  
24 A" 1480 9 A" 1471  
25 A" 1062 53 A" 1009  
26 A" 962 -35 A" 997  
27 A" 927 6 A" 921  
28 A" 884 -22 A" 906  
29 A" 751 -22 A" 773  
30 A" 598 -29 A" 627  
31 A" 334 -122 A" 456  
32 A" 98 -73 A" 171  
33 A" 84        
The calculated vibrational frequencies were scaled by 0.9636

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.