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

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

HF/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3112 52 A' 3060  
2 A' 3077 17 A' 3060  
3 A' 3044 29 A' 3015  
4 A' 3034 36 A' 2998  
5 A' 3013 15 A' 2998  
6 A' 2983 45 A' 2938  
7 A' 2910 -9 A' 2919  
8 A' 1705 49 A' 1656  
9 A' 1643 41 A' 1602  
10 A' 1493 48 A' 1445  
11 A' 1423 -12 A' 1435  
12 A' 1406 15 A' 1391  
13 A' 1342 -15 A' 1357  
14 A' 1258 -42 A' 1300  
15 A' 1213 -41 A' 1254  
16 A' 1116 -53 A' 1169  
17 A' 1007 -18 A' 1025  
18 A' 911 -53 A' 964  
19 A' 835 -5 A' 840  
20 A' 567 -60 A' 627  
21 A' 354 -48 A' 402  
22 A' 202 58 A' 144  
23 A" 3040 65 A" 2975  
24 A" 1486 15 A" 1471  
25 A" 1041 32 A" 1009  
26 A" 1020 23 A" 997  
27 A" 989 68 A" 921  
28 A" 936 30 A" 906  
29 A" 767 -6 A" 773  
30 A" 608 -19 A" 627  
31 A" 341 -115 A" 456  
32 A" 93 -78 A" 171  
33 A" 78        
The calculated vibrational frequencies were scaled by 0.8165

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.