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

Compare vibrational frequencies in CCCBDB for C2H5NO3 (Nitric acid, ethyl ester)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -2977 A' 2977  
2   -2949 A' 2949  
3   -2940 A' 2940  
4   -1660 A' 1660  
5   -1519 A' 1519  
6   -1460 A' 1460  
7   -1392 A' 1392  
8   -1369 A' 1369  
9   -1288 A' 1288  
10   -1270 A' 1270  
11   -1122 A' 1122  
12   -1025 A' 1025  
13   -851 A' 851  
14   -702 A' 702  
15   -566 A' 566  
16   -378 A' 378  
17   -242 A' 242  
18   -2990 A" 2990  
19   -2986 A" 2986  
20   -1444 A" 1444  
21   -1298 A" 1298  
22   -1161 A" 1161  
23   -903 A" 903  
24   -765 A" 765  
25   -203 A" 203  
26   -120 A" 120  
27   -112 A" 112  
The calculated vibrational frequencies were scaled by 0.974

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.