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

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

CID/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3103 43 A' 3060  
2 A' 3049 -11 A' 3060  
3 A' 3032 17 A' 3015  
4 A' 3022 24 A' 2998  
5 A' 3014 16 A' 2998  
6 A' 3004 66 A' 2938  
7 A' 2914 -5 A' 2919  
8 A' 1711 55 A' 1656  
9 A' 1639 37 A' 1602  
10 A' 1467 22 A' 1445  
11 A' 1437 2 A' 1435  
12 A' 1401 10 A' 1391  
13 A' 1361 4 A' 1357  
14 A' 1291 -9 A' 1300  
15 A' 1259 5 A' 1254  
16 A' 1159 -10 A' 1169  
17 A' 1037 12 A' 1025  
18 A' 937 -27 A' 964  
19 A' 866 26 A' 840  
20 A' 591 -36 A' 627  
21 A' 374 -28 A' 402  
22 A' 216 72 A' 144  
23 A" 2965 -10 A" 2975  
24 A" 1456 -15 A" 1471  
25 A" 1044 35 A" 1009  
26 A" 1000 3 A" 997  
27 A" 961 40 A" 921  
28 A" 917 11 A" 906  
29 A" 778 5 A" 773  
30 A" 617 -10 A" 627  
31 A" 345 -111 A" 456  
32 A" 115 -56 A" 171  
33 A" 100        
The calculated vibrational frequencies were scaled by 0.9237

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.