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

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

BLYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3141 51 A' 3090  
2 A 3060 45 A' 3015  
3 A 3054 39 A' 3015  
4 A 3043 28 A' 3015  
5 A 3035 20 A' 3015  
6 A 3016 76 A' 2940  
7 A 2935 16 A' 2919  
8 A 1638 -23 A' 1661  
9 A 1610 -0 A' 1610  
10 A 1511 78 A' 1433  
11 A 1458 36 A' 1422  
12 A 1416 31 A' 1385  
13 A 1334 18 A' 1316  
14 A 1317 18 A' 1299  
15 A 1306 26 A' 1280  
16 A 1187 21 A' 1166  
17 A 1069 32 A' 1037  
18 A 975 -10 A' 985  
19 A 897 35 A' 862  
20 A 478 -5 A' 483  
21 A 453 35 A' 418  
22 A 196 -16 A' 212  
23 A 2968 -3 A" 2971  
24 A 1503 50 A" 1453  
25 A 1060 43 A" 1017  
26 A 1018 16 A" 1002  
27 A 952 40 A" 912  
28 A 891 -8 A" 899  
29 A 819 -1 A" 820  
30 A 626 11 A" 615  
31 A 250        
32 A 201        
33 A 134 5 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9945

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.