return to home page

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

Compare vibrational frequencies in CCCBDB for C4H4N2 (1,3-Diazine)

DREIDING

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3082 A1 3082  
2   -3053 A1 3053  
3   -3049 A1 3049  
4   -1572 A1 1572  
5   -1465 A1 1465  
6   -1155 A1 1155  
7   -1065 A1 1065  
8   -969 A1 969  
9   -679 A1 679  
10   -960 A2 960  
11   -398 A2 398  
12   -1033 B1 1033  
13   -980 B1 980  
14   -804 B1 804  
15   -719 B1 719  
16   -347 B1 347  
17   -3047 B2 3047  
18   -1569 B2 1569  
19   -1411 B2 1411  
20   -1356 B2 1356  
21   -1224 B2 1224  
22   -1158 B2 1158  
23   -1071 B2 1071  
24   -621 B2 621  
The calculated vibrational frequencies were scaled by 0.936

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.