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

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

HF/CEP-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3068 -22 A' 3090  
2 A 3016 1 A' 3015  
3 A 3005 -10 A' 3015  
4 A 2995 -20 A' 3015  
5 A 2992 -23 A' 3015  
6 A 2958 18 A' 2940  
7 A 2884 -35 A' 2919  
8 A 1705 44 A' 1661  
9 A 1631 21 A' 1610  
10 A 1455 22 A' 1433  
11 A 1407 -15 A' 1422  
12 A 1389 4 A' 1385  
13 A 1291 -25 A' 1316  
14 A 1282 -17 A' 1299  
15 A 1250 -30 A' 1280  
16 A 1159 -7 A' 1166  
17 A 1053 16 A' 1037  
18 A 939 -46 A' 985  
19 A 867 5 A' 862  
20 A 450 -33 A' 483  
21 A 426 8 A' 418  
22 A 186 -26 A' 212  
23 A 2931 -40 A" 2971  
24 A 1445 -8 A" 1453  
25 A 1055 38 A" 1017  
26 A 1040 38 A" 1002  
27 A 1001 89 A" 912  
28 A 936 37 A" 899  
29 A 849 29 A" 820  
30 A 636 21 A" 615  
31 A 245        
32 A 201        
33 A 130 1 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.898

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.