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

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

QCISD/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3073 13 A' 3060  
2 A' 3020 -40 A' 3060  
3 A' 3006 -9 A' 3015  
4 A' 2994 -4 A' 2998  
5 A' 2986 -12 A' 2998  
6 A' 2974 36 A' 2938  
7 A' 2903 -16 A' 2919  
8 A' 1632 -24 A' 1656  
9 A' 1584 -18 A' 1602  
10 A' 1510 65 A' 1445  
11 A' 1457 22 A' 1435  
12 A' 1420 29 A' 1391  
13 A' 1391 34 A' 1357  
14 A' 1316 16 A' 1300  
15 A' 1277 23 A' 1254  
16 A' 1155 -14 A' 1169  
17 A' 1055 30 A' 1025  
18 A' 919 -45 A' 964  
19 A' 834 -6 A' 840  
20 A' 602 -25 A' 627  
21 A' 385 -17 A' 402  
22 A' 224 80 A' 144  
23 A" 2946 -29 A" 2975  
24 A" 1507 36 A" 1471  
25 A" 1068 59 A" 1009  
26 A" 977 -20 A" 997  
27 A" 943 22 A" 921  
28 A" 899 -7 A" 906  
29 A" 759 -14 A" 773  
30 A" 603 -24 A" 627  
31 A" 335 -121 A" 456  
32 A" 110 -61 A" 171  
33 A" 92        
The calculated vibrational frequencies were scaled by 0.9611

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.