return to home page

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

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

HF/CEP-121G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3064 -26 A' 3090  
2 A 3000 -15 A' 3015  
3 A 2990 -25 A' 3015  
4 A 2981 -34 A' 3015  
5 A 2979 -36 A' 3015  
6 A 2944 4 A' 2940  
7 A 2868 -51 A' 2919  
8 A 1685 24 A' 1661  
9 A 1616 6 A' 1610  
10 A 1467 34 A' 1433  
11 A 1416 -6 A' 1422  
12 A 1397 12 A' 1385  
13 A 1297 -19 A' 1316  
14 A 1281 -18 A' 1299  
15 A 1260 -20 A' 1280  
16 A 1159 -7 A' 1166  
17 A 1049 12 A' 1037  
18 A 945 -40 A' 985  
19 A 871 9 A' 862  
20 A 454 -29 A' 483  
21 A 432 14 A' 418  
22 A 189 -23 A' 212  
23 A 2916 -55 A" 2971  
24 A 1456 3 A" 1453  
25 A 1055 38 A" 1017  
26 A 1025 23 A" 1002  
27 A 975 63 A" 912  
28 A 942 43 A" 899  
29 A 830 10 A" 820  
30 A 628 13 A" 615  
31 A 241        
32 A 195        
33 A 123 -6 A" 129 reassigned from nu32
The calculated vibrational frequencies were scaled by 0.9034

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.