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

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

HF/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3075 -15 A' 3090  
2 A 3011 -4 A' 3015  
3 A 3006 -9 A' 3015  
4 A 2997 -18 A' 3015  
5 A 2996 -19 A' 3015  
6 A 2951 11 A' 2940  
7 A 2884 -35 A' 2919  
8 A 1707 46 A' 1661  
9 A 1650 40 A' 1610  
10 A 1507 74 A' 1433  
11 A 1461 39 A' 1422  
12 A 1432 47 A' 1385  
13 A 1346 30 A' 1316  
14 A 1331 32 A' 1299  
15 A 1315 35 A' 1280  
16 A 1184 18 A' 1166  
17 A 1069 32 A' 1037  
18 A 957 -28 A' 985  
19 A 893 31 A' 862  
20 A 477 -6 A' 483  
21 A 457 39 A' 418  
22 A 200 -12 A' 212  
23 A 2921 -50 A" 2971  
24 A 1499 46 A" 1453  
25 A 1098 81 A" 1017  
26 A 1062 60 A" 1002  
27 A 1021 109 A" 912  
28 A 990 91 A" 899  
29 A 881 61 A" 820  
30 A 648 33 A" 615  
31 A 245        
32 A 188        
33 A 122 -7 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9056

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.