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

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

LSDA/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3135 75 A' 3060  
2 A' 3048 -12 A' 3060  
3 A' 3036 21 A' 3015  
4 A' 3029 31 A' 2998  
5 A' 3023 25 A' 2998  
6 A' 3013 75 A' 2938  
7 A' 2911 -8 A' 2919  
8 A' 1680 24 A' 1656  
9 A' 1625 23 A' 1602  
10 A' 1440 -5 A' 1445  
11 A' 1423 -12 A' 1435  
12 A' 1372 -19 A' 1391  
13 A' 1354 -3 A' 1357  
14 A' 1275 -25 A' 1300  
15 A' 1253 -1 A' 1254  
16 A' 1172 3 A' 1169  
17 A' 1040 15 A' 1025  
18 A' 961 -3 A' 964  
19 A' 893 53 A' 840  
20 A' 609 -18 A' 627  
21 A' 383 -19 A' 402  
22 A' 221 77 A' 144  
23 A" 2974 -1 A" 2975  
24 A" 1428 -43 A" 1471  
25 A" 1026 17 A" 1009  
26 A" 998 1 A" 997  
27 A" 959 38 A" 921  
28 A" 901 -5 A" 906  
29 A" 783 10 A" 773  
30 A" 629 2 A" 627  
31 A" 347 -109 A" 456  
32 A" 161 -10 A" 171  
33 A" 128        
The calculated vibrational frequencies were scaled by 0.9797

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.