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

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

CCSD(T)=FULL/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3147 87 A' 3060  
2 A' 3085 25 A' 3060  
3 A' 3069 54 A' 3015  
4 A' 3063 65 A' 2998  
5 A' 3054 56 A' 2998  
6 A' 3042 104 A' 2938  
7 A' 2957 38 A' 2919  
8 A' 1681 25 A' 1656  
9 A' 1617 15 A' 1602  
10 A' 1492 47 A' 1445  
11 A' 1455 20 A' 1435  
12 A' 1418 27 A' 1391  
13 A' 1375 18 A' 1357  
14 A' 1303 3 A' 1300  
15 A' 1273 19 A' 1254  
16 A' 1174 5 A' 1169  
17 A' 1052 27 A' 1025  
18 A' 953 -11 A' 964  
19 A' 879 39 A' 840  
20 A' 599 -28 A' 627  
21 A' 379 -23 A' 402  
22 A' 221 77 A' 144  
23 A" 3011 36 A" 2975  
24 A" 1482 11 A" 1471  
25 A" 1049 40 A" 1009  
26 A" 976 -21 A" 997  
27 A" 928 7 A" 921  
28 A" 868 -38 A" 906  
29 A" 762 -11 A" 773  
30 A" 607 -20 A" 627  
31 A" 335 -121 A" 456  
32 A" 115 -56 A" 171  
33 A" 101        
The calculated vibrational frequencies were scaled by 0.9707

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.