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

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

HF/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3092 32 A' 3060  
2 A' 3045 -15 A' 3060  
3 A' 3029 14 A' 3015  
4 A' 3002 4 A' 2998  
5 A' 2999 1 A' 2998  
6 A' 2978 40 A' 2938  
7 A' 2875 -44 A' 2919  
8 A' 1690 34 A' 1656  
9 A' 1612 10 A' 1602  
10 A' 1479 34 A' 1445  
11 A' 1450 15 A' 1435  
12 A' 1419 28 A' 1391  
13 A' 1378 21 A' 1357  
14 A' 1306 6 A' 1300  
15 A' 1277 23 A' 1254  
16 A' 1167 -2 A' 1169  
17 A' 1052 27 A' 1025  
18 A' 939 -25 A' 964  
19 A' 857 17 A' 840  
20 A' 599 -28 A' 627  
21 A' 378 -24 A' 402  
22 A' 214 70 A' 144  
23 A" 2930 -45 A" 2975  
24 A" 1473 2 A" 1471  
25 A" 1077 68 A" 1009  
26 A" 1037 40 A" 997  
27 A" 1018 97 A" 921  
28 A" 989 83 A" 906  
29 A" 805 32 A" 773  
30 A" 639 12 A" 627  
31 A" 364 -92 A" 456  
32 A" 114 -57 A" 171  
33 A" 98        
The calculated vibrational frequencies were scaled by 0.8999

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.